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Chemical ID: 6004125
Chemical ID:
6004125
Name [?]:
4-fluoro-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-2-methyl-propyl]-benzamide
SMILES [?]:
CC(C)C(C(=O)Nc1nnc(s1)c2ccc(cc2)OC)NC(=O)c3ccc(cc3)F
InChi [?]:
InChI=1/C21H21FN4O3S/c1-12(2)17(23-18(27)13-4-8-15(22)9-5-13)19(28)24-21-26-25-20(30-21)14-6-10-16(29-3)11-7-14/h4-12,17H,1-3H3,(H,23,27)(H,24,26,28)
InChi Info:
AuxInfo=1/1/N:1,3,20,25,29,14,18,26,28,15,17,2,24,13,27,16,4,22,5,11,8,30,21,7,10,9,23,6,19,12/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:30cCCCCCONCNNCSCCCCCCOCNCOCCCCCCF/rB:s1;s2;s2;s4;d5;s5;s7;d8;s9;d10;s8s11;s11;s13;d14;s15;d16;d13s17;s16;s19;s4;s21;d22;s22;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21FN4O3S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.8155 |
Area: | 656.391 |
Solvation: | -5.59427 |
Coulombic: | -59.4168 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 428.481 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.61 |
LogP (Chemaxon): | 3.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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