N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazole-5-carboxamide

C29H27FN4O3S — CID 11214727

IUPACN-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(-c2nc(Nc3cc(C(=O)NC4CC4)ccc3C)sc2C(=O)NCc2ccccc2)cc1F
InChIInChI=1S/C29H27FN4O3S/c1-17-8-9-20(27(35)32-21-11-12-21)15-23(17)33-29-34-25(19-10-13-24(37-2)22(30)14-19)26(38-29)28(36)31-16-18-6-4-3-5-7-18/h3-10,13-15,21H,11-12,16H2,1-2H3,(H,31,36)(H,32,35)(H,33,34)
InChIKeyGTJQMBXNZYQXPT-UHFFFAOYSA-N
MW530.63 g/mol
LogP5.83
Rot. Bonds9

About N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazole-5-carboxamide

N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazole-5-carboxamide (PubChem CID 11214727) has the molecular formula C29H27FN4O3S and a molecular weight of 530.63 g/mol. Its IUPAC name is N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazole-5-carboxamide
PubChem CID11214727
Molecular FormulaC29H27FN4O3S
Molecular Weight530.63 g/mol
Exact Mass530.18
IUPAC NameN-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(-c2nc(Nc3cc(C(=O)NC4CC4)ccc3C)sc2C(=O)NCc2ccccc2)cc1F
InChIInChI=1S/C29H27FN4O3S/c1-17-8-9-20(27(35)32-21-11-12-21)15-23(17)33-29-34-25(19-10-13-24(37-2)22(30)14-19)26(38-29)28(36)31-16-18-6-4-3-5-7-18/h3-10,13-15,21H,11-12,16H2,1-2H3,(H,31,36)(H,32,35)(H,33,34)
InChIKeyGTJQMBXNZYQXPT-UHFFFAOYSA-N
XLogP5.83
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.63
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazole-5-carboxamide (CID 11214727) is N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazole-5-carboxamide is COc1ccc(-c2nc(Nc3cc(C(=O)NC4CC4)ccc3C)sc2C(=O)NCc2ccccc2)cc1F.
What is the InChIKey of N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazole-5-carboxamide?
The InChIKey is GTJQMBXNZYQXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O3S/c1-17-8-9-20(27(35)32-21-11-12-21)15-23(17)33-29-34-25(19-10-13-24(37-2)22(30)14-19)26(38-29)28(36)31-16-18-6-4-3-5-7-18/h3-10,13-15,21H,11-12,16H2,1-2H3,(H,31,36)(H,32,35)(H,33,34).
What are the key properties of N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazole-5-carboxamide?
N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 530.63 g/mol, XLogP of 5.83, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-(3-fluoro-4-methoxyphenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 11214727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).