N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-fluoro-3-methylphenyl)-1,3-thiazole-5-carboxamide

C29H27FN4O2S — CID 68800965

IUPACN-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-fluoro-3-methylphenyl)-1,3-thiazole-5-carboxamide
SMILESCc1cc(-c2nc(N(C(N)=O)c3cc(C4CC4)ccc3C)sc2C(=O)NCc2ccccc2)ccc1F
InChIInChI=1S/C29H27FN4O2S/c1-17-8-9-21(20-10-11-20)15-24(17)34(28(31)36)29-33-25(22-12-13-23(30)18(2)14-22)26(37-29)27(35)32-16-19-6-4-3-5-7-19/h3-9,12-15,20H,10-11,16H2,1-2H3,(H2,31,36)(H,32,35)
InChIKeyWVZRHWQZKFKXDH-UHFFFAOYSA-N
MW514.63 g/mol
LogP6.59
Rot. Bonds7

About N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-fluoro-3-methylphenyl)-1,3-thiazole-5-carboxamide

N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-fluoro-3-methylphenyl)-1,3-thiazole-5-carboxamide (PubChem CID 68800965) has the molecular formula C29H27FN4O2S and a molecular weight of 514.63 g/mol. Its IUPAC name is N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-fluoro-3-methylphenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-fluoro-3-methylphenyl)-1,3-thiazole-5-carboxamide
PubChem CID68800965
Molecular FormulaC29H27FN4O2S
Molecular Weight514.63 g/mol
Exact Mass514.18
IUPAC NameN-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-fluoro-3-methylphenyl)-1,3-thiazole-5-carboxamide
SMILESCc1cc(-c2nc(N(C(N)=O)c3cc(C4CC4)ccc3C)sc2C(=O)NCc2ccccc2)ccc1F
InChIInChI=1S/C29H27FN4O2S/c1-17-8-9-21(20-10-11-20)15-24(17)34(28(31)36)29-33-25(22-12-13-23(30)18(2)14-22)26(37-29)27(35)32-16-19-6-4-3-5-7-19/h3-9,12-15,20H,10-11,16H2,1-2H3,(H2,31,36)(H,32,35)
InChIKeyWVZRHWQZKFKXDH-UHFFFAOYSA-N
XLogP6.59
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-fluoro-3-methylphenyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-fluoro-3-methylphenyl)-1,3-thiazole-5-carboxamide (CID 68800965) is N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-fluoro-3-methylphenyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-fluoro-3-methylphenyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-fluoro-3-methylphenyl)-1,3-thiazole-5-carboxamide is Cc1cc(-c2nc(N(C(N)=O)c3cc(C4CC4)ccc3C)sc2C(=O)NCc2ccccc2)ccc1F.
What is the InChIKey of N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-fluoro-3-methylphenyl)-1,3-thiazole-5-carboxamide?
The InChIKey is WVZRHWQZKFKXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O2S/c1-17-8-9-21(20-10-11-20)15-24(17)34(28(31)36)29-33-25(22-12-13-23(30)18(2)14-22)26(37-29)27(35)32-16-19-6-4-3-5-7-19/h3-9,12-15,20H,10-11,16H2,1-2H3,(H2,31,36)(H,32,35).
What are the key properties of N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-fluoro-3-methylphenyl)-1,3-thiazole-5-carboxamide?
N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-fluoro-3-methylphenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 514.63 g/mol, XLogP of 6.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-fluoro-3-methylphenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 68800965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).