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

C29H27N5O2S — CID 68593649

IUPACN-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-cyanophenyl)-4,5-dihydro-1,3-thiazole-5-carboxamide
SMILESCc1ccc(C2CC2)cc1N(C(N)=O)C1=NC(c2ccc(C#N)cc2)C(C(=O)NCc2ccccc2)S1
InChIInChI=1S/C29H27N5O2S/c1-18-7-10-23(21-13-14-21)15-24(18)34(28(31)36)29-33-25(22-11-8-19(16-30)9-12-22)26(37-29)27(35)32-17-20-5-3-2-4-6-20/h2-12,15,21,25-26H,13-14,17H2,1H3,(H2,31,36)(H,32,35)
InChIKeyYCQAVDQBBIFHNB-UHFFFAOYSA-N
MW509.64 g/mol
LogP5.16
Rot. Bonds6

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

N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-cyanophenyl)-4,5-dihydro-1,3-thiazole-5-carboxamide (PubChem CID 68593649) has the molecular formula C29H27N5O2S and a molecular weight of 509.64 g/mol. Its IUPAC name is N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-cyanophenyl)-4,5-dihydro-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-cyanophenyl)-4,5-dihydro-1,3-thiazole-5-carboxamide
PubChem CID68593649
Molecular FormulaC29H27N5O2S
Molecular Weight509.64 g/mol
Exact Mass509.19
IUPAC NameN-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-cyanophenyl)-4,5-dihydro-1,3-thiazole-5-carboxamide
SMILESCc1ccc(C2CC2)cc1N(C(N)=O)C1=NC(c2ccc(C#N)cc2)C(C(=O)NCc2ccccc2)S1
InChIInChI=1S/C29H27N5O2S/c1-18-7-10-23(21-13-14-21)15-24(18)34(28(31)36)29-33-25(22-11-8-19(16-30)9-12-22)26(37-29)27(35)32-17-20-5-3-2-4-6-20/h2-12,15,21,25-26H,13-14,17H2,1H3,(H2,31,36)(H,32,35)
InChIKeyYCQAVDQBBIFHNB-UHFFFAOYSA-N
XLogP5.16
TPSA111.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.64
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-cyanophenyl)-4,5-dihydro-1,3-thiazole-5-carboxamide?
The IUPAC name of N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-cyanophenyl)-4,5-dihydro-1,3-thiazole-5-carboxamide (CID 68593649) is N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-cyanophenyl)-4,5-dihydro-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-cyanophenyl)-4,5-dihydro-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-cyanophenyl)-4,5-dihydro-1,3-thiazole-5-carboxamide is Cc1ccc(C2CC2)cc1N(C(N)=O)C1=NC(c2ccc(C#N)cc2)C(C(=O)NCc2ccccc2)S1.
What is the InChIKey of N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-cyanophenyl)-4,5-dihydro-1,3-thiazole-5-carboxamide?
The InChIKey is YCQAVDQBBIFHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O2S/c1-18-7-10-23(21-13-14-21)15-24(18)34(28(31)36)29-33-25(22-11-8-19(16-30)9-12-22)26(37-29)27(35)32-17-20-5-3-2-4-6-20/h2-12,15,21,25-26H,13-14,17H2,1H3,(H2,31,36)(H,32,35).
What are the key properties of N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-cyanophenyl)-4,5-dihydro-1,3-thiazole-5-carboxamide?
N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-cyanophenyl)-4,5-dihydro-1,3-thiazole-5-carboxamide has a molecular weight of 509.64 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-cyanophenyl)-4,5-dihydro-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 68593649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).