N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide

C26H31N3OS — CID 43855019

IUPACN-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
SMILESCc1ccc(C(CNC(=O)c2nc(C)sc2-c2ccccc2)N2CCCCCC2)cc1
InChIInChI=1S/C26H31N3OS/c1-19-12-14-21(15-13-19)23(29-16-8-3-4-9-17-29)18-27-26(30)24-25(31-20(2)28-24)22-10-6-5-7-11-22/h5-7,10-15,23H,3-4,8-9,16-18H2,1-2H3,(H,27,30)
InChIKeyDNHBLAGWKFXVJN-UHFFFAOYSA-N
MW433.62 g/mol
LogP5.77
Rot. Bonds6

About N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide

N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide (PubChem CID 43855019) has the molecular formula C26H31N3OS and a molecular weight of 433.62 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
PubChem CID43855019
Molecular FormulaC26H31N3OS
Molecular Weight433.62 g/mol
Exact Mass433.22
IUPAC NameN-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
SMILESCc1ccc(C(CNC(=O)c2nc(C)sc2-c2ccccc2)N2CCCCCC2)cc1
InChIInChI=1S/C26H31N3OS/c1-19-12-14-21(15-13-19)23(29-16-8-3-4-9-17-29)18-27-26(30)24-25(31-20(2)28-24)22-10-6-5-7-11-22/h5-7,10-15,23H,3-4,8-9,16-18H2,1-2H3,(H,27,30)
InChIKeyDNHBLAGWKFXVJN-UHFFFAOYSA-N
XLogP5.77
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.62
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 35180369
N-[(2R)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]-2-phenylacetamide
CID 34952082
2-chloro-N-[2-(4-methylphenyl)-2-piperidin-1-ylethyl]benzamide
CID 17011550
N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-2-phenylacetamide
CID 43843128
N-[(2R)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1H-indazole-3-carboxamide
CID 52798650
N-[(2R)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]thiophene-2-carboxamide
CID 35041782
N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-chlorobenzamide;hydrochloride
CID 52984776
2-fluoro-N-[(2S)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]benzamide
CID 34951537
2-fluoro-N-[(2R)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]benzamide
CID 34951546
4-fluoro-N-[(2R)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]benzamide
CID 34951585
N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]thiophene-2-carboxamide
CID 35181299
2-(aminomethyl)-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1,3-thiazole-4-carboxamide
CID 119866500

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide (CID 43855019) is N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide is Cc1ccc(C(CNC(=O)c2nc(C)sc2-c2ccccc2)N2CCCCCC2)cc1.
What is the InChIKey of N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide?
The InChIKey is DNHBLAGWKFXVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3OS/c1-19-12-14-21(15-13-19)23(29-16-8-3-4-9-17-29)18-27-26(30)24-25(31-20(2)28-24)22-10-6-5-7-11-22/h5-7,10-15,23H,3-4,8-9,16-18H2,1-2H3,(H,27,30).
What are the key properties of N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide?
N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide has a molecular weight of 433.62 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 43855019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).