2-amino-N-[1-cyclohexyl-3-oxo-4-(1,3-thiazol-2-yl)butan-2-yl]-3-methoxybenzamide

C21H27N3O3S — CID 123361449

IUPAC2-amino-N-[1-cyclohexyl-3-oxo-4-(1,3-thiazol-2-yl)butan-2-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC(CC2CCCCC2)C(=O)Cc2nccs2)c1N
InChIInChI=1S/C21H27N3O3S/c1-27-18-9-5-8-15(20(18)22)21(26)24-16(12-14-6-3-2-4-7-14)17(25)13-19-23-10-11-28-19/h5,8-11,14,16H,2-4,6-7,12-13,22H2,1H3,(H,24,26)
InChIKeyIWSDEZSBZWRBMW-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.61
Rot. Bonds8

About 2-amino-N-[1-cyclohexyl-3-oxo-4-(1,3-thiazol-2-yl)butan-2-yl]-3-methoxybenzamide

2-amino-N-[1-cyclohexyl-3-oxo-4-(1,3-thiazol-2-yl)butan-2-yl]-3-methoxybenzamide (PubChem CID 123361449) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 2-amino-N-[1-cyclohexyl-3-oxo-4-(1,3-thiazol-2-yl)butan-2-yl]-3-methoxybenzamide.

Molecular Properties

Compound Name2-amino-N-[1-cyclohexyl-3-oxo-4-(1,3-thiazol-2-yl)butan-2-yl]-3-methoxybenzamide
PubChem CID123361449
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name2-amino-N-[1-cyclohexyl-3-oxo-4-(1,3-thiazol-2-yl)butan-2-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC(CC2CCCCC2)C(=O)Cc2nccs2)c1N
InChIInChI=1S/C21H27N3O3S/c1-27-18-9-5-8-15(20(18)22)21(26)24-16(12-14-6-3-2-4-7-14)17(25)13-19-23-10-11-28-19/h5,8-11,14,16H,2-4,6-7,12-13,22H2,1H3,(H,24,26)
InChIKeyIWSDEZSBZWRBMW-UHFFFAOYSA-N
XLogP3.61
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-cyclohexyl-3-oxo-4-(1,3-thiazol-2-yl)butan-2-yl]-3-methoxybenzamide?
The IUPAC name of 2-amino-N-[1-cyclohexyl-3-oxo-4-(1,3-thiazol-2-yl)butan-2-yl]-3-methoxybenzamide (CID 123361449) is 2-amino-N-[1-cyclohexyl-3-oxo-4-(1,3-thiazol-2-yl)butan-2-yl]-3-methoxybenzamide.
What is the SMILES notation for 2-amino-N-[1-cyclohexyl-3-oxo-4-(1,3-thiazol-2-yl)butan-2-yl]-3-methoxybenzamide?
The canonical SMILES for 2-amino-N-[1-cyclohexyl-3-oxo-4-(1,3-thiazol-2-yl)butan-2-yl]-3-methoxybenzamide is COc1cccc(C(=O)NC(CC2CCCCC2)C(=O)Cc2nccs2)c1N.
What is the InChIKey of 2-amino-N-[1-cyclohexyl-3-oxo-4-(1,3-thiazol-2-yl)butan-2-yl]-3-methoxybenzamide?
The InChIKey is IWSDEZSBZWRBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-27-18-9-5-8-15(20(18)22)21(26)24-16(12-14-6-3-2-4-7-14)17(25)13-19-23-10-11-28-19/h5,8-11,14,16H,2-4,6-7,12-13,22H2,1H3,(H,24,26).
What are the key properties of 2-amino-N-[1-cyclohexyl-3-oxo-4-(1,3-thiazol-2-yl)butan-2-yl]-3-methoxybenzamide?
2-amino-N-[1-cyclohexyl-3-oxo-4-(1,3-thiazol-2-yl)butan-2-yl]-3-methoxybenzamide has a molecular weight of 401.53 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-cyclohexyl-3-oxo-4-(1,3-thiazol-2-yl)butan-2-yl]-3-methoxybenzamide is sourced from PubChem (CID 123361449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).