N-(5-chloro-1,3-benzothiazol-2-yl)-4-[4-[(4-chloro-3-fluorophenoxy)methyl]pyrazol-1-yl]cyclohexane-1-carboxamide

C24H21Cl2FN4O2S — CID 167408981

IUPACN-(5-chloro-1,3-benzothiazol-2-yl)-4-[4-[(4-chloro-3-fluorophenoxy)methyl]pyrazol-1-yl]cyclohexane-1-carboxamide
SMILESO=C(Nc1nc2cc(Cl)ccc2s1)C1CCC(n2cc(COc3ccc(Cl)c(F)c3)cn2)CC1
InChIInChI=1S/C24H21Cl2FN4O2S/c25-16-3-8-22-21(9-16)29-24(34-22)30-23(32)15-1-4-17(5-2-15)31-12-14(11-28-31)13-33-18-6-7-19(26)20(27)10-18/h3,6-12,15,17H,1-2,4-5,13H2,(H,29,30,32)
InChIKeyWSNQMJJAUXPICW-UHFFFAOYSA-N
MW519.43 g/mol
LogP6.89
Rot. Bonds6

About N-(5-chloro-1,3-benzothiazol-2-yl)-4-[4-[(4-chloro-3-fluorophenoxy)methyl]pyrazol-1-yl]cyclohexane-1-carboxamide

N-(5-chloro-1,3-benzothiazol-2-yl)-4-[4-[(4-chloro-3-fluorophenoxy)methyl]pyrazol-1-yl]cyclohexane-1-carboxamide (PubChem CID 167408981) has the molecular formula C24H21Cl2FN4O2S and a molecular weight of 519.43 g/mol. Its IUPAC name is N-(5-chloro-1,3-benzothiazol-2-yl)-4-[4-[(4-chloro-3-fluorophenoxy)methyl]pyrazol-1-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-1,3-benzothiazol-2-yl)-4-[4-[(4-chloro-3-fluorophenoxy)methyl]pyrazol-1-yl]cyclohexane-1-carboxamide
PubChem CID167408981
Molecular FormulaC24H21Cl2FN4O2S
Molecular Weight519.43 g/mol
Exact Mass518.07
IUPAC NameN-(5-chloro-1,3-benzothiazol-2-yl)-4-[4-[(4-chloro-3-fluorophenoxy)methyl]pyrazol-1-yl]cyclohexane-1-carboxamide
SMILESO=C(Nc1nc2cc(Cl)ccc2s1)C1CCC(n2cc(COc3ccc(Cl)c(F)c3)cn2)CC1
InChIInChI=1S/C24H21Cl2FN4O2S/c25-16-3-8-22-21(9-16)29-24(34-22)30-23(32)15-1-4-17(5-2-15)31-12-14(11-28-31)13-33-18-6-7-19(26)20(27)10-18/h3,6-12,15,17H,1-2,4-5,13H2,(H,29,30,32)
InChIKeyWSNQMJJAUXPICW-UHFFFAOYSA-N
XLogP6.89
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.43
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[(4-chloro-3-fluorophenoxy)methyl]pyrazol-1-yl]-N-(6-chloroquinolin-2-yl)cyclohexane-1-carboxamide
CID 167409037
N-(5-chloro-1,3-benzothiazol-2-yl)-4-[4-(4-chloro-3-fluorophenyl)imidazol-1-yl]cyclohexane-1-carboxamide
CID 167408960
N-(5-chloro-1,3-benzothiazol-2-yl)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidine-1-carboxamide
CID 167345608
4-[(4-chloro-3-fluorophenoxy)methyl]-1-methylpyrazole
CID 82704701
5-[(4-chloro-3-fluorophenoxy)methyl]-2-(cyclopropanecarbonylamino)benzoic acid
CID 24992129
N-(5-chloro-1,3-benzothiazol-2-yl)-3-(pyridin-3-ylmethoxy)benzamide
CID 112832632
N-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 87479882
N-(6-chloro-1,3-benzothiazol-2-yl)cyclobutanecarboxamide
CID 836745
N-(5-chloro-1,3-benzothiazol-2-yl)-1-propylsulfonylpiperidine-3-carboxamide
CID 86998115
N-[4-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]phenyl]cyclopropanecarboxamide
CID 134002141
N-(6-chloro-1,3-benzothiazol-2-yl)-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxamide
CID 46332130
N-(4-chloro-3-fluorophenyl)cyclopropanecarboxamide
CID 60776243

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-1,3-benzothiazol-2-yl)-4-[4-[(4-chloro-3-fluorophenoxy)methyl]pyrazol-1-yl]cyclohexane-1-carboxamide?
The IUPAC name of N-(5-chloro-1,3-benzothiazol-2-yl)-4-[4-[(4-chloro-3-fluorophenoxy)methyl]pyrazol-1-yl]cyclohexane-1-carboxamide (CID 167408981) is N-(5-chloro-1,3-benzothiazol-2-yl)-4-[4-[(4-chloro-3-fluorophenoxy)methyl]pyrazol-1-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(5-chloro-1,3-benzothiazol-2-yl)-4-[4-[(4-chloro-3-fluorophenoxy)methyl]pyrazol-1-yl]cyclohexane-1-carboxamide?
The canonical SMILES for N-(5-chloro-1,3-benzothiazol-2-yl)-4-[4-[(4-chloro-3-fluorophenoxy)methyl]pyrazol-1-yl]cyclohexane-1-carboxamide is O=C(Nc1nc2cc(Cl)ccc2s1)C1CCC(n2cc(COc3ccc(Cl)c(F)c3)cn2)CC1.
What is the InChIKey of N-(5-chloro-1,3-benzothiazol-2-yl)-4-[4-[(4-chloro-3-fluorophenoxy)methyl]pyrazol-1-yl]cyclohexane-1-carboxamide?
The InChIKey is WSNQMJJAUXPICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2FN4O2S/c25-16-3-8-22-21(9-16)29-24(34-22)30-23(32)15-1-4-17(5-2-15)31-12-14(11-28-31)13-33-18-6-7-19(26)20(27)10-18/h3,6-12,15,17H,1-2,4-5,13H2,(H,29,30,32).
What are the key properties of N-(5-chloro-1,3-benzothiazol-2-yl)-4-[4-[(4-chloro-3-fluorophenoxy)methyl]pyrazol-1-yl]cyclohexane-1-carboxamide?
N-(5-chloro-1,3-benzothiazol-2-yl)-4-[4-[(4-chloro-3-fluorophenoxy)methyl]pyrazol-1-yl]cyclohexane-1-carboxamide has a molecular weight of 519.43 g/mol, XLogP of 6.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-1,3-benzothiazol-2-yl)-4-[4-[(4-chloro-3-fluorophenoxy)methyl]pyrazol-1-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 167408981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).