N-(4-chloro-5-cyclohexyl-1,3-thiazol-2-yl)-3-(cyanomethyl)-1-fluoro-N-methylcyclobutane-1-carboxamide

C17H21ClFN3OS — CID 163560255

IUPACN-(4-chloro-5-cyclohexyl-1,3-thiazol-2-yl)-3-(cyanomethyl)-1-fluoro-N-methylcyclobutane-1-carboxamide
SMILESCN(C(=O)C1(F)CC(CC#N)C1)c1nc(Cl)c(C2CCCCC2)s1
InChIInChI=1S/C17H21ClFN3OS/c1-22(15(23)17(19)9-11(10-17)7-8-20)16-21-14(18)13(24-16)12-5-3-2-4-6-12/h11-12H,2-7,9-10H2,1H3
InChIKeyFQQDCBABHYPIBI-UHFFFAOYSA-N
MW369.89 g/mol
LogP4.84
Rot. Bonds4

About N-(4-chloro-5-cyclohexyl-1,3-thiazol-2-yl)-3-(cyanomethyl)-1-fluoro-N-methylcyclobutane-1-carboxamide

N-(4-chloro-5-cyclohexyl-1,3-thiazol-2-yl)-3-(cyanomethyl)-1-fluoro-N-methylcyclobutane-1-carboxamide (PubChem CID 163560255) has the molecular formula C17H21ClFN3OS and a molecular weight of 369.89 g/mol. Its IUPAC name is N-(4-chloro-5-cyclohexyl-1,3-thiazol-2-yl)-3-(cyanomethyl)-1-fluoro-N-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-5-cyclohexyl-1,3-thiazol-2-yl)-3-(cyanomethyl)-1-fluoro-N-methylcyclobutane-1-carboxamide
PubChem CID163560255
Molecular FormulaC17H21ClFN3OS
Molecular Weight369.89 g/mol
Exact Mass369.11
IUPAC NameN-(4-chloro-5-cyclohexyl-1,3-thiazol-2-yl)-3-(cyanomethyl)-1-fluoro-N-methylcyclobutane-1-carboxamide
SMILESCN(C(=O)C1(F)CC(CC#N)C1)c1nc(Cl)c(C2CCCCC2)s1
InChIInChI=1S/C17H21ClFN3OS/c1-22(15(23)17(19)9-11(10-17)7-8-20)16-21-14(18)13(24-16)12-5-3-2-4-6-12/h11-12H,2-7,9-10H2,1H3
InChIKeyFQQDCBABHYPIBI-UHFFFAOYSA-N
XLogP4.84
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.89
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-5-cyclohexyl-1,3-thiazol-2-yl)-3-(cyanomethyl)-1-fluoro-N-methylcyclobutane-1-carboxamide?
The IUPAC name of N-(4-chloro-5-cyclohexyl-1,3-thiazol-2-yl)-3-(cyanomethyl)-1-fluoro-N-methylcyclobutane-1-carboxamide (CID 163560255) is N-(4-chloro-5-cyclohexyl-1,3-thiazol-2-yl)-3-(cyanomethyl)-1-fluoro-N-methylcyclobutane-1-carboxamide.
What is the SMILES notation for N-(4-chloro-5-cyclohexyl-1,3-thiazol-2-yl)-3-(cyanomethyl)-1-fluoro-N-methylcyclobutane-1-carboxamide?
The canonical SMILES for N-(4-chloro-5-cyclohexyl-1,3-thiazol-2-yl)-3-(cyanomethyl)-1-fluoro-N-methylcyclobutane-1-carboxamide is CN(C(=O)C1(F)CC(CC#N)C1)c1nc(Cl)c(C2CCCCC2)s1.
What is the InChIKey of N-(4-chloro-5-cyclohexyl-1,3-thiazol-2-yl)-3-(cyanomethyl)-1-fluoro-N-methylcyclobutane-1-carboxamide?
The InChIKey is FQQDCBABHYPIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFN3OS/c1-22(15(23)17(19)9-11(10-17)7-8-20)16-21-14(18)13(24-16)12-5-3-2-4-6-12/h11-12H,2-7,9-10H2,1H3.
What are the key properties of N-(4-chloro-5-cyclohexyl-1,3-thiazol-2-yl)-3-(cyanomethyl)-1-fluoro-N-methylcyclobutane-1-carboxamide?
N-(4-chloro-5-cyclohexyl-1,3-thiazol-2-yl)-3-(cyanomethyl)-1-fluoro-N-methylcyclobutane-1-carboxamide has a molecular weight of 369.89 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-5-cyclohexyl-1,3-thiazol-2-yl)-3-(cyanomethyl)-1-fluoro-N-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 163560255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).