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

C25H29N3O4S — CID 87383761

IUPAC2-amino-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(4-methylphenyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C(O)CN(CC2CC2)C(=O)c2nc(N)sc2-c2ccc(C)cc2)cc1OC
InChIInChI=1S/C25H29N3O4S/c1-15-4-8-17(9-5-15)23-22(27-25(26)33-23)24(30)28(13-16-6-7-16)14-19(29)18-10-11-20(31-2)21(12-18)32-3/h4-5,8-12,16,19,29H,6-7,13-14H2,1-3H3,(H2,26,27)
InChIKeyYPGQZHAILCYNBT-UHFFFAOYSA-N
MW467.59 g/mol
LogP4.30
Rot. Bonds9

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

2-amino-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(4-methylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 87383761) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is 2-amino-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(4-methylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(4-methylphenyl)-1,3-thiazole-4-carboxamide
PubChem CID87383761
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC Name2-amino-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(4-methylphenyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C(O)CN(CC2CC2)C(=O)c2nc(N)sc2-c2ccc(C)cc2)cc1OC
InChIInChI=1S/C25H29N3O4S/c1-15-4-8-17(9-5-15)23-22(27-25(26)33-23)24(30)28(13-16-6-7-16)14-19(29)18-10-11-20(31-2)21(12-18)32-3/h4-5,8-12,16,19,29H,6-7,13-14H2,1-3H3,(H2,26,27)
InChIKeyYPGQZHAILCYNBT-UHFFFAOYSA-N
XLogP4.30
TPSA97.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(4-methylphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-amino-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(4-methylphenyl)-1,3-thiazole-4-carboxamide (CID 87383761) is 2-amino-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(4-methylphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-amino-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(4-methylphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-amino-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(4-methylphenyl)-1,3-thiazole-4-carboxamide is COc1ccc(C(O)CN(CC2CC2)C(=O)c2nc(N)sc2-c2ccc(C)cc2)cc1OC.
What is the InChIKey of 2-amino-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(4-methylphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is YPGQZHAILCYNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-15-4-8-17(9-5-15)23-22(27-25(26)33-23)24(30)28(13-16-6-7-16)14-19(29)18-10-11-20(31-2)21(12-18)32-3/h4-5,8-12,16,19,29H,6-7,13-14H2,1-3H3,(H2,26,27).
What are the key properties of 2-amino-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(4-methylphenyl)-1,3-thiazole-4-carboxamide?
2-amino-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(4-methylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 467.59 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-5-(4-methylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 87383761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).