Chemical ID: 6004125

CC(C)C(C(=O)Nc1nnc(s1)c2ccc(cc2)OC)NC(=O)c3ccc(cc3)F
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

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Descriptor Annotations

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