N-(cyclopropylmethyl)-5-(3,4-dimethylphenyl)-N-[2-(4-fluoro-1H-indol-3-yl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide

C27H28FN3OS — CID 67395183

IUPACN-(cyclopropylmethyl)-5-(3,4-dimethylphenyl)-N-[2-(4-fluoro-1H-indol-3-yl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)N(CCc2c[nH]c3cccc(F)c23)CC2CC2)c(-c2ccc(C)c(C)c2)s1
InChIInChI=1S/C27H28FN3OS/c1-16-7-10-20(13-17(16)2)26-25(30-18(3)33-26)27(32)31(15-19-8-9-19)12-11-21-14-29-23-6-4-5-22(28)24(21)23/h4-7,10,13-14,19,29H,8-9,11-12,15H2,1-3H3
InChIKeyJYNBNOIAUOHXJC-UHFFFAOYSA-N
MW461.61 g/mol
LogP6.45
Rot. Bonds7

About N-(cyclopropylmethyl)-5-(3,4-dimethylphenyl)-N-[2-(4-fluoro-1H-indol-3-yl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide

N-(cyclopropylmethyl)-5-(3,4-dimethylphenyl)-N-[2-(4-fluoro-1H-indol-3-yl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide (PubChem CID 67395183) has the molecular formula C27H28FN3OS and a molecular weight of 461.61 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-5-(3,4-dimethylphenyl)-N-[2-(4-fluoro-1H-indol-3-yl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-5-(3,4-dimethylphenyl)-N-[2-(4-fluoro-1H-indol-3-yl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide
PubChem CID67395183
Molecular FormulaC27H28FN3OS
Molecular Weight461.61 g/mol
Exact Mass461.19
IUPAC NameN-(cyclopropylmethyl)-5-(3,4-dimethylphenyl)-N-[2-(4-fluoro-1H-indol-3-yl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)N(CCc2c[nH]c3cccc(F)c23)CC2CC2)c(-c2ccc(C)c(C)c2)s1
InChIInChI=1S/C27H28FN3OS/c1-16-7-10-20(13-17(16)2)26-25(30-18(3)33-26)27(32)31(15-19-8-9-19)12-11-21-14-29-23-6-4-5-22(28)24(21)23/h4-7,10,13-14,19,29H,8-9,11-12,15H2,1-3H3
InChIKeyJYNBNOIAUOHXJC-UHFFFAOYSA-N
XLogP6.45
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-5-(3,4-dimethylphenyl)-N-[2-(4-fluoro-1H-indol-3-yl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-5-(3,4-dimethylphenyl)-N-[2-(4-fluoro-1H-indol-3-yl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide (CID 67395183) is N-(cyclopropylmethyl)-5-(3,4-dimethylphenyl)-N-[2-(4-fluoro-1H-indol-3-yl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-5-(3,4-dimethylphenyl)-N-[2-(4-fluoro-1H-indol-3-yl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-5-(3,4-dimethylphenyl)-N-[2-(4-fluoro-1H-indol-3-yl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide is Cc1nc(C(=O)N(CCc2c[nH]c3cccc(F)c23)CC2CC2)c(-c2ccc(C)c(C)c2)s1.
What is the InChIKey of N-(cyclopropylmethyl)-5-(3,4-dimethylphenyl)-N-[2-(4-fluoro-1H-indol-3-yl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is JYNBNOIAUOHXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3OS/c1-16-7-10-20(13-17(16)2)26-25(30-18(3)33-26)27(32)31(15-19-8-9-19)12-11-21-14-29-23-6-4-5-22(28)24(21)23/h4-7,10,13-14,19,29H,8-9,11-12,15H2,1-3H3.
What are the key properties of N-(cyclopropylmethyl)-5-(3,4-dimethylphenyl)-N-[2-(4-fluoro-1H-indol-3-yl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide?
N-(cyclopropylmethyl)-5-(3,4-dimethylphenyl)-N-[2-(4-fluoro-1H-indol-3-yl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 461.61 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-5-(3,4-dimethylphenyl)-N-[2-(4-fluoro-1H-indol-3-yl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 67395183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).