2-(cyclohexylamino)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide

C21H29N3O3S — CID 95394562

IUPAC2-(cyclohexylamino)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc([C@@H](C)NC(=O)c2sc(NC3CCCCC3)nc2C)cc1OC
InChIInChI=1S/C21H29N3O3S/c1-13(15-10-11-17(26-3)18(12-15)27-4)22-20(25)19-14(2)23-21(28-19)24-16-8-6-5-7-9-16/h10-13,16H,5-9H2,1-4H3,(H,22,25)(H,23,24)/t13-/m1/s1
InChIKeyHVGRYFHKLDCSKD-CYBMUJFWSA-N
MW403.55 g/mol
LogP4.70
Rot. Bonds7

About 2-(cyclohexylamino)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide

2-(cyclohexylamino)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 95394562) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is 2-(cyclohexylamino)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(cyclohexylamino)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID95394562
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name2-(cyclohexylamino)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc([C@@H](C)NC(=O)c2sc(NC3CCCCC3)nc2C)cc1OC
InChIInChI=1S/C21H29N3O3S/c1-13(15-10-11-17(26-3)18(12-15)27-4)22-20(25)19-14(2)23-21(28-19)24-16-8-6-5-7-9-16/h10-13,16H,5-9H2,1-4H3,(H,22,25)(H,23,24)/t13-/m1/s1
InChIKeyHVGRYFHKLDCSKD-CYBMUJFWSA-N
XLogP4.70
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(cyclohexylamino)-N-[1-(4-methoxyphenyl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 53365629
N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxamide
CID 55691117
2-amino-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 62794095
2-(3,4-dimethoxyphenyl)-4-methyl-N-(1-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide
CID 51231531
N-[1-(3,4-diethoxyphenyl)ethyl]-2-ethyl-4-methyl-1,3-thiazole-5-carboxamide
CID 49318232
5-[1-(4-cyclopentyloxy-3-methoxyphenyl)ethylcarbamoyl]pyrazine-2-carboxylic acid
CID 120684986
N-[1-(4-cyclopentyloxy-3-methoxyphenyl)ethyl]-1-methylpyrazole-4-carboxamide
CID 86994806
N-[1-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 17329679
3,4-dimethoxy-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 831207
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
CID 53134361
5-cyclopentyl-N-[1-(3,4-dimethoxyphenyl)ethyl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide
CID 53171233
N-cyclopentyl-4-methoxy-7-methyl-1,3-benzothiazol-2-amine
CID 82549533

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylamino)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(cyclohexylamino)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 95394562) is 2-(cyclohexylamino)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(cyclohexylamino)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(cyclohexylamino)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide is COc1ccc([C@@H](C)NC(=O)c2sc(NC3CCCCC3)nc2C)cc1OC.
What is the InChIKey of 2-(cyclohexylamino)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is HVGRYFHKLDCSKD-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-13(15-10-11-17(26-3)18(12-15)27-4)22-20(25)19-14(2)23-21(28-19)24-16-8-6-5-7-9-16/h10-13,16H,5-9H2,1-4H3,(H,22,25)(H,23,24)/t13-/m1/s1.
What are the key properties of 2-(cyclohexylamino)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
2-(cyclohexylamino)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 403.55 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylamino)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 95394562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).