N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-chloro-4-cyclohexyloxybenzamide;carbonic acid

C23H24ClN3O5S — CID 90105954

IUPACN-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-chloro-4-cyclohexyloxybenzamide;carbonic acid
SMILESO=C(Nc1nnc(Cc2ccccc2)s1)c1ccc(OC2CCCCC2)c(Cl)c1.O=C(O)O
InChIInChI=1S/C22H22ClN3O2S.CH2O3/c23-18-14-16(11-12-19(18)28-17-9-5-2-6-10-17)21(27)24-22-26-25-20(29-22)13-15-7-3-1-4-8-15;2-1(3)4/h1,3-4,7-8,11-12,14,17H,2,5-6,9-10,13H2,(H,24,26,27);(H2,2,3,4)
InChIKeySBIFZYCGLOQHHT-UHFFFAOYSA-N
MW489.98 g/mol
LogP5.97
Rot. Bonds6

About N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-chloro-4-cyclohexyloxybenzamide;carbonic acid

N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-chloro-4-cyclohexyloxybenzamide;carbonic acid (PubChem CID 90105954) has the molecular formula C23H24ClN3O5S and a molecular weight of 489.98 g/mol. Its IUPAC name is N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-chloro-4-cyclohexyloxybenzamide;carbonic acid.

Molecular Properties

Compound NameN-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-chloro-4-cyclohexyloxybenzamide;carbonic acid
PubChem CID90105954
Molecular FormulaC23H24ClN3O5S
Molecular Weight489.98 g/mol
Exact Mass489.11
IUPAC NameN-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-chloro-4-cyclohexyloxybenzamide;carbonic acid
SMILESO=C(Nc1nnc(Cc2ccccc2)s1)c1ccc(OC2CCCCC2)c(Cl)c1.O=C(O)O
InChIInChI=1S/C22H22ClN3O2S.CH2O3/c23-18-14-16(11-12-19(18)28-17-9-5-2-6-10-17)21(27)24-22-26-25-20(29-22)13-15-7-3-1-4-8-15;2-1(3)4/h1,3-4,7-8,11-12,14,17H,2,5-6,9-10,13H2,(H,24,26,27);(H2,2,3,4)
InChIKeySBIFZYCGLOQHHT-UHFFFAOYSA-N
XLogP5.97
TPSA121.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.98
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-cyclohexylbenzamide
CID 68739431
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-chloro-3-iodobenzamide
CID 38903577
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3,5-dichlorobenzamide
CID 30581878
N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-cyclopentyloxy-3-methoxybenzamide
CID 55792414
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-chloro-3-(2-oxopyrrolidin-1-yl)benzamide
CID 18200259
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 4800720
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-fluorobenzamide
CID 741030
[4-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]carbamic acid
CID 68739824
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-chloro-4-fluorobenzamide
CID 18075087
N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3,4-dichlorobenzamide
CID 17319973
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-(methoxymethyl)benzamide
CID 18189580
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3,5-dimethoxybenzamide
CID 1303655

Frequently Asked Questions

What is the IUPAC name of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-chloro-4-cyclohexyloxybenzamide;carbonic acid?
The IUPAC name of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-chloro-4-cyclohexyloxybenzamide;carbonic acid (CID 90105954) is N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-chloro-4-cyclohexyloxybenzamide;carbonic acid.
What is the SMILES notation for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-chloro-4-cyclohexyloxybenzamide;carbonic acid?
The canonical SMILES for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-chloro-4-cyclohexyloxybenzamide;carbonic acid is O=C(Nc1nnc(Cc2ccccc2)s1)c1ccc(OC2CCCCC2)c(Cl)c1.O=C(O)O.
What is the InChIKey of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-chloro-4-cyclohexyloxybenzamide;carbonic acid?
The InChIKey is SBIFZYCGLOQHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2S.CH2O3/c23-18-14-16(11-12-19(18)28-17-9-5-2-6-10-17)21(27)24-22-26-25-20(29-22)13-15-7-3-1-4-8-15;2-1(3)4/h1,3-4,7-8,11-12,14,17H,2,5-6,9-10,13H2,(H,24,26,27);(H2,2,3,4).
What are the key properties of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-chloro-4-cyclohexyloxybenzamide;carbonic acid?
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-chloro-4-cyclohexyloxybenzamide;carbonic acid has a molecular weight of 489.98 g/mol, XLogP of 5.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-chloro-4-cyclohexyloxybenzamide;carbonic acid is sourced from PubChem (CID 90105954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).