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Chemical ID: 6004650
Chemical ID:
6004650
Name [?]:
2-(ethylcarbamoylamino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-butanamide
SMILES [?]:
CCNC(=O)NC(C(C)C)C(=O)Nc1nnc(s1)c2ccc(cc2)OC
InChi [?]:
InChI=1/C17H23N5O3S/c1-5-18-16(24)19-13(10(2)3)14(23)20-17-22-21-15(26-17)11-6-8-12(25-4)9-7-11/h6-10,13H,5H2,1-4H3,(H2,18,19,24)(H,20,22,23)
InChi Info:
AuxInfo=1/1/N:1,9,10,26,2,20,24,21,23,8,19,22,7,11,17,4,14,3,6,13,16,15,12,5,25,18/E:(2,3)(6,7)(8,9)/rA:26cCCNCONCCCCCONCNNCSCCCCCCOC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s8;s7;d11;s11;s13;d14;s15;d16;s14s17;s17;s19;d20;s21;d22;d19s23;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H23N5O3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.6744 |
Area: | 611.193 |
Solvation: | -4.60539 |
Coulombic: | -68.0087 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 377.462 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 2.79 |
LogP (Chemaxon): | 1.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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