N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-N-phenyl-1,3-thiazole-5-carboxamide

C27H31N3O3S — CID 3215401

IUPACN-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-N-phenyl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2sc(C)nc2C)c2ccccc2)cc1
InChIInChI=1S/C27H31N3O3S/c1-18-25(34-19(2)28-18)27(32)30(22-12-8-5-9-13-22)24(20-14-16-23(33-3)17-15-20)26(31)29-21-10-6-4-7-11-21/h5,8-9,12-17,21,24H,4,6-7,10-11H2,1-3H3,(H,29,31)
InChIKeyNZQQHMPQSQBLFA-UHFFFAOYSA-N
MW477.63 g/mol
LogP5.61
Rot. Bonds7

About N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-N-phenyl-1,3-thiazole-5-carboxamide

N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-N-phenyl-1,3-thiazole-5-carboxamide (PubChem CID 3215401) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-N-phenyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-N-phenyl-1,3-thiazole-5-carboxamide
PubChem CID3215401
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC NameN-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-N-phenyl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2sc(C)nc2C)c2ccccc2)cc1
InChIInChI=1S/C27H31N3O3S/c1-18-25(34-19(2)28-18)27(32)30(22-12-8-5-9-13-22)24(20-14-16-23(33-3)17-15-20)26(31)29-21-10-6-4-7-11-21/h5,8-9,12-17,21,24H,4,6-7,10-11H2,1-3H3,(H,29,31)
InChIKeyNZQQHMPQSQBLFA-UHFFFAOYSA-N
XLogP5.61
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.63
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

VU0152100
CID 864492
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N-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]pyridine-3-carboxamide
CID 10094283
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CID 42618045
1-(2-(dimethylamino)ethyl)-4-(2,4-dimethylthiazole-5-carbonyl)-3-hydroxy-5-(4-methoxyphenyl)-1H-pyrrol-2(5H)-one
CID 661166
2-chloro-N-(4-methoxyphenyl)-4-phenyl-1,3-thiazole-5-carboxamide
CID 850702
N-[4-(1,3-benzothiazol-2-yl)benzyl]-4-methoxybenzamide
CID 979778
3-amino-6-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]thieno[2,3-b]pyridine-2-carboxamide
CID 1004082
N,2-bis[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
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N-(3-methoxyphenyl)-2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetamide
CID 2533231

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-N-phenyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-N-phenyl-1,3-thiazole-5-carboxamide (CID 3215401) is N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-N-phenyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-N-phenyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-N-phenyl-1,3-thiazole-5-carboxamide is COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2sc(C)nc2C)c2ccccc2)cc1.
What is the InChIKey of N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-N-phenyl-1,3-thiazole-5-carboxamide?
The InChIKey is NZQQHMPQSQBLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-18-25(34-19(2)28-18)27(32)30(22-12-8-5-9-13-22)24(20-14-16-23(33-3)17-15-20)26(31)29-21-10-6-4-7-11-21/h5,8-9,12-17,21,24H,4,6-7,10-11H2,1-3H3,(H,29,31).
What are the key properties of N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-N-phenyl-1,3-thiazole-5-carboxamide?
N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-N-phenyl-1,3-thiazole-5-carboxamide has a molecular weight of 477.63 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,4-dimethyl-N-phenyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 3215401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).