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

C25H29N3O3S — CID 87317802

IUPAC2-amino-N-(cyclopropylmethyl)-N-[2-(3,5-dimethoxyphenyl)ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide
SMILESCOc1cc(CCN(CC2CC2)C(=O)c2nc(N)sc2-c2cccc(C)c2)cc(OC)c1
InChIInChI=1S/C25H29N3O3S/c1-16-5-4-6-19(11-16)23-22(27-25(26)32-23)24(29)28(15-17-7-8-17)10-9-18-12-20(30-2)14-21(13-18)31-3/h4-6,11-14,17H,7-10,15H2,1-3H3,(H2,26,27)
InChIKeyNUDDGMFOBIWKEA-UHFFFAOYSA-N
MW451.59 g/mol
LogP4.81
Rot. Bonds9

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

2-amino-N-(cyclopropylmethyl)-N-[2-(3,5-dimethoxyphenyl)ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 87317802) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is 2-amino-N-(cyclopropylmethyl)-N-[2-(3,5-dimethoxyphenyl)ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-(cyclopropylmethyl)-N-[2-(3,5-dimethoxyphenyl)ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide
PubChem CID87317802
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Name2-amino-N-(cyclopropylmethyl)-N-[2-(3,5-dimethoxyphenyl)ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide
SMILESCOc1cc(CCN(CC2CC2)C(=O)c2nc(N)sc2-c2cccc(C)c2)cc(OC)c1
InChIInChI=1S/C25H29N3O3S/c1-16-5-4-6-19(11-16)23-22(27-25(26)32-23)24(29)28(15-17-7-8-17)10-9-18-12-20(30-2)14-21(13-18)31-3/h4-6,11-14,17H,7-10,15H2,1-3H3,(H2,26,27)
InChIKeyNUDDGMFOBIWKEA-UHFFFAOYSA-N
XLogP4.81
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(cyclopropylmethyl)-N-[2-(3,5-dimethoxyphenyl)ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-amino-N-(cyclopropylmethyl)-N-[2-(3,5-dimethoxyphenyl)ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide (CID 87317802) is 2-amino-N-(cyclopropylmethyl)-N-[2-(3,5-dimethoxyphenyl)ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-amino-N-(cyclopropylmethyl)-N-[2-(3,5-dimethoxyphenyl)ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-amino-N-(cyclopropylmethyl)-N-[2-(3,5-dimethoxyphenyl)ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide is COc1cc(CCN(CC2CC2)C(=O)c2nc(N)sc2-c2cccc(C)c2)cc(OC)c1.
What is the InChIKey of 2-amino-N-(cyclopropylmethyl)-N-[2-(3,5-dimethoxyphenyl)ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is NUDDGMFOBIWKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-16-5-4-6-19(11-16)23-22(27-25(26)32-23)24(29)28(15-17-7-8-17)10-9-18-12-20(30-2)14-21(13-18)31-3/h4-6,11-14,17H,7-10,15H2,1-3H3,(H2,26,27).
What are the key properties of 2-amino-N-(cyclopropylmethyl)-N-[2-(3,5-dimethoxyphenyl)ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide?
2-amino-N-(cyclopropylmethyl)-N-[2-(3,5-dimethoxyphenyl)ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 451.59 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(cyclopropylmethyl)-N-[2-(3,5-dimethoxyphenyl)ethyl]-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 87317802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).