N-(5-chloro-1,3-benzothiazol-2-yl)-4-[4-(4-chloro-3-fluorophenyl)imidazol-1-yl]cyclohexane-1-carboxamide

C23H19Cl2FN4OS — CID 167408960

IUPACN-(5-chloro-1,3-benzothiazol-2-yl)-4-[4-(4-chloro-3-fluorophenyl)imidazol-1-yl]cyclohexane-1-carboxamide
SMILESO=C(Nc1nc2cc(Cl)ccc2s1)C1CCC(n2cnc(-c3ccc(Cl)c(F)c3)c2)CC1
InChIInChI=1S/C23H19Cl2FN4OS/c24-15-4-8-21-19(10-15)28-23(32-21)29-22(31)13-1-5-16(6-2-13)30-11-20(27-12-30)14-3-7-17(25)18(26)9-14/h3-4,7-13,16H,1-2,5-6H2,(H,28,29,31)
InChIKeyGCOSKPREMHXYSH-UHFFFAOYSA-N
MW489.40 g/mol
LogP6.98
Rot. Bonds4

About N-(5-chloro-1,3-benzothiazol-2-yl)-4-[4-(4-chloro-3-fluorophenyl)imidazol-1-yl]cyclohexane-1-carboxamide

N-(5-chloro-1,3-benzothiazol-2-yl)-4-[4-(4-chloro-3-fluorophenyl)imidazol-1-yl]cyclohexane-1-carboxamide (PubChem CID 167408960) has the molecular formula C23H19Cl2FN4OS and a molecular weight of 489.40 g/mol. Its IUPAC name is N-(5-chloro-1,3-benzothiazol-2-yl)-4-[4-(4-chloro-3-fluorophenyl)imidazol-1-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-1,3-benzothiazol-2-yl)-4-[4-(4-chloro-3-fluorophenyl)imidazol-1-yl]cyclohexane-1-carboxamide
PubChem CID167408960
Molecular FormulaC23H19Cl2FN4OS
Molecular Weight489.40 g/mol
Exact Mass488.06
IUPAC NameN-(5-chloro-1,3-benzothiazol-2-yl)-4-[4-(4-chloro-3-fluorophenyl)imidazol-1-yl]cyclohexane-1-carboxamide
SMILESO=C(Nc1nc2cc(Cl)ccc2s1)C1CCC(n2cnc(-c3ccc(Cl)c(F)c3)c2)CC1
InChIInChI=1S/C23H19Cl2FN4OS/c24-15-4-8-21-19(10-15)28-23(32-21)29-22(31)13-1-5-16(6-2-13)30-11-20(27-12-30)14-3-7-17(25)18(26)9-14/h3-4,7-13,16H,1-2,5-6H2,(H,28,29,31)
InChIKeyGCOSKPREMHXYSH-UHFFFAOYSA-N
XLogP6.98
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.40
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-chloro-1,3-benzothiazol-2-yl)-4-[4-[(4-chloro-3-fluorophenoxy)methyl]pyrazol-1-yl]cyclohexane-1-carboxamide
CID 167408981
N-(6-chloro-1,3-benzothiazol-2-yl)cyclobutanecarboxamide
CID 836745
N-(5-chloro-1,3-benzothiazol-2-yl)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidine-1-carboxamide
CID 167345608
4-(6-amino-2-chloropurin-9-yl)-N-(6-chloro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 134208792
4-(6-amino-2-chloropurin-9-yl)-N-(5,6-difluoro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 134214786
N-(6-fluoro-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 4228851
(3R)-N-(6-chloro-1,3-benzothiazol-2-yl)-1,1-dioxothiolane-3-carboxamide
CID 40952904
1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide
CID 171722456
N-[6-(3-chloro-4-fluorophenyl)-1,3-benzothiazol-2-yl]acetamide
CID 132578588
N-[6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 87479882
N-(5-chloro-1,3-benzothiazol-2-yl)-1-propylsulfonylpiperidine-3-carboxamide
CID 86998115
(2S)-N-(5-chloro-1,3-benzothiazol-2-yl)-1-(oxan-4-ylmethyl)pyrrolidine-2-carboxamide
CID 88530816

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-1,3-benzothiazol-2-yl)-4-[4-(4-chloro-3-fluorophenyl)imidazol-1-yl]cyclohexane-1-carboxamide?
The IUPAC name of N-(5-chloro-1,3-benzothiazol-2-yl)-4-[4-(4-chloro-3-fluorophenyl)imidazol-1-yl]cyclohexane-1-carboxamide (CID 167408960) is N-(5-chloro-1,3-benzothiazol-2-yl)-4-[4-(4-chloro-3-fluorophenyl)imidazol-1-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(5-chloro-1,3-benzothiazol-2-yl)-4-[4-(4-chloro-3-fluorophenyl)imidazol-1-yl]cyclohexane-1-carboxamide?
The canonical SMILES for N-(5-chloro-1,3-benzothiazol-2-yl)-4-[4-(4-chloro-3-fluorophenyl)imidazol-1-yl]cyclohexane-1-carboxamide is O=C(Nc1nc2cc(Cl)ccc2s1)C1CCC(n2cnc(-c3ccc(Cl)c(F)c3)c2)CC1.
What is the InChIKey of N-(5-chloro-1,3-benzothiazol-2-yl)-4-[4-(4-chloro-3-fluorophenyl)imidazol-1-yl]cyclohexane-1-carboxamide?
The InChIKey is GCOSKPREMHXYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2FN4OS/c24-15-4-8-21-19(10-15)28-23(32-21)29-22(31)13-1-5-16(6-2-13)30-11-20(27-12-30)14-3-7-17(25)18(26)9-14/h3-4,7-13,16H,1-2,5-6H2,(H,28,29,31).
What are the key properties of N-(5-chloro-1,3-benzothiazol-2-yl)-4-[4-(4-chloro-3-fluorophenyl)imidazol-1-yl]cyclohexane-1-carboxamide?
N-(5-chloro-1,3-benzothiazol-2-yl)-4-[4-(4-chloro-3-fluorophenyl)imidazol-1-yl]cyclohexane-1-carboxamide has a molecular weight of 489.40 g/mol, XLogP of 6.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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-fluorophenyl)imidazol-1-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 167408960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).