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Chemical ID: 5938484
Chemical ID:
5938484
Name [?]:
2-phenyl-N-[4-(2-pyrrolidin-1-ylthiazol-4-yl)phenyl]-butanamide
SMILES [?]:
CCC(c1ccccc1)C(=O)Nc2ccc(cc2)c3csc(n3)N4CCCC4
InChi [?]:
InChI=1/C23H25N3OS/c1-2-20(17-8-4-3-5-9-17)22(27)24-19-12-10-18(11-13-19)21-16-28-23(25-21)26-14-6-7-15-26/h3-5,8-13,16,20H,2,6-7,14-15H2,1H3,(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,2,7,6,8,26,27,5,9,15,17,14,18,25,28,20,4,16,13,3,19,10,22,12,23,24,11,21/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:28cCCCCCCCCCCONCCCCCCCCSCNNCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s3;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;d19;s20;s21;s19d22;s22;s24;s25;s26;s24s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H25N3OS |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.7067 |
Area: | 625.764 |
Solvation: | -2.93744 |
Coulombic: | -36.0464 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 391.53 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.14 |
LogP (Chemaxon): | 6.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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