2-amino-N-(cyclopropylmethyl)-5-(3-methylphenyl)-N-[2-(3-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide

C24H27N3OS — CID 87317957

IUPAC2-amino-N-(cyclopropylmethyl)-5-(3-methylphenyl)-N-[2-(3-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide
SMILESCc1cccc(CCN(CC2CC2)C(=O)c2nc(N)sc2-c2cccc(C)c2)c1
InChIInChI=1S/C24H27N3OS/c1-16-5-3-7-18(13-16)11-12-27(15-19-9-10-19)23(28)21-22(29-24(25)26-21)20-8-4-6-17(2)14-20/h3-8,13-14,19H,9-12,15H2,1-2H3,(H2,25,26)
InChIKeyJWVUPBVBRRJYQM-UHFFFAOYSA-N
MW405.57 g/mol
LogP5.10
Rot. Bonds7

About 2-amino-N-(cyclopropylmethyl)-5-(3-methylphenyl)-N-[2-(3-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide

2-amino-N-(cyclopropylmethyl)-5-(3-methylphenyl)-N-[2-(3-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 87317957) has the molecular formula C24H27N3OS and a molecular weight of 405.57 g/mol. Its IUPAC name is 2-amino-N-(cyclopropylmethyl)-5-(3-methylphenyl)-N-[2-(3-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-(cyclopropylmethyl)-5-(3-methylphenyl)-N-[2-(3-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide
PubChem CID87317957
Molecular FormulaC24H27N3OS
Molecular Weight405.57 g/mol
Exact Mass405.19
IUPAC Name2-amino-N-(cyclopropylmethyl)-5-(3-methylphenyl)-N-[2-(3-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide
SMILESCc1cccc(CCN(CC2CC2)C(=O)c2nc(N)sc2-c2cccc(C)c2)c1
InChIInChI=1S/C24H27N3OS/c1-16-5-3-7-18(13-16)11-12-27(15-19-9-10-19)23(28)21-22(29-24(25)26-21)20-8-4-6-17(2)14-20/h3-8,13-14,19H,9-12,15H2,1-2H3,(H2,25,26)
InChIKeyJWVUPBVBRRJYQM-UHFFFAOYSA-N
XLogP5.10
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.57
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(cyclopropylmethyl)-5-(3-methylphenyl)-N-[2-(3-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-amino-N-(cyclopropylmethyl)-5-(3-methylphenyl)-N-[2-(3-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide (CID 87317957) is 2-amino-N-(cyclopropylmethyl)-5-(3-methylphenyl)-N-[2-(3-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-amino-N-(cyclopropylmethyl)-5-(3-methylphenyl)-N-[2-(3-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-amino-N-(cyclopropylmethyl)-5-(3-methylphenyl)-N-[2-(3-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide is Cc1cccc(CCN(CC2CC2)C(=O)c2nc(N)sc2-c2cccc(C)c2)c1.
What is the InChIKey of 2-amino-N-(cyclopropylmethyl)-5-(3-methylphenyl)-N-[2-(3-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is JWVUPBVBRRJYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3OS/c1-16-5-3-7-18(13-16)11-12-27(15-19-9-10-19)23(28)21-22(29-24(25)26-21)20-8-4-6-17(2)14-20/h3-8,13-14,19H,9-12,15H2,1-2H3,(H2,25,26).
What are the key properties of 2-amino-N-(cyclopropylmethyl)-5-(3-methylphenyl)-N-[2-(3-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide?
2-amino-N-(cyclopropylmethyl)-5-(3-methylphenyl)-N-[2-(3-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 405.57 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(cyclopropylmethyl)-5-(3-methylphenyl)-N-[2-(3-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 87317957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).