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

C32H33N5O3S — CID 68801826

IUPACN-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide
SMILESCc1ccc(C2CC2)cc1N(C(N)=O)c1nc(-c2ccc(N3CCOCC3)cc2)c(C(=O)NCc2ccccc2)s1
InChIInChI=1S/C32H33N5O3S/c1-21-7-8-25(23-9-10-23)19-27(21)37(31(33)39)32-35-28(24-11-13-26(14-12-24)36-15-17-40-18-16-36)29(41-32)30(38)34-20-22-5-3-2-4-6-22/h2-8,11-14,19,23H,9-10,15-18,20H2,1H3,(H2,33,39)(H,34,38)
InChIKeyGNNLLNLVZRTJLT-UHFFFAOYSA-N
MW567.72 g/mol
LogP5.98
Rot. Bonds8

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

N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide (PubChem CID 68801826) has the molecular formula C32H33N5O3S and a molecular weight of 567.72 g/mol. Its IUPAC name is N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide
PubChem CID68801826
Molecular FormulaC32H33N5O3S
Molecular Weight567.72 g/mol
Exact Mass567.23
IUPAC NameN-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide
SMILESCc1ccc(C2CC2)cc1N(C(N)=O)c1nc(-c2ccc(N3CCOCC3)cc2)c(C(=O)NCc2ccccc2)s1
InChIInChI=1S/C32H33N5O3S/c1-21-7-8-25(23-9-10-23)19-27(21)37(31(33)39)32-35-28(24-11-13-26(14-12-24)36-15-17-40-18-16-36)29(41-32)30(38)34-20-22-5-3-2-4-6-22/h2-8,11-14,19,23H,9-10,15-18,20H2,1H3,(H2,33,39)(H,34,38)
InChIKeyGNNLLNLVZRTJLT-UHFFFAOYSA-N
XLogP5.98
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.72
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-carbamoylphenyl)-1,3-thiazole-5-carboxamide
CID 68799909
N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-fluoro-3-methylphenyl)-1,3-thiazole-5-carboxamide
CID 68800965
N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-methyl-1,3-thiazole-5-carboxamide
CID 68802472
N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(3-cyanophenyl)-1,3-thiazole-5-carboxamide
CID 68607743
tert-butyl N-[2-[4-[5-(benzylcarbamoyl)-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate
CID 68804619
N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazole-5-carboxamide
CID 11261880
2-morpholin-4-yl-N-[[(2S)-oxolan-2-yl]methyl]-4-phenyl-1,3-thiazole-5-carboxamide
CID 2144787
N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-cyanophenyl)-4,5-dihydro-1,3-thiazole-5-carboxamide
CID 68593649
N'-benzyl-N-[2-(4-morpholin-4-ylphenyl)ethyl]oxamide
CID 16891636
3-methoxy-5-methyl-N-[(4-morpholin-4-ylphenyl)methyl]thiophene-2-carboxamide
CID 166205855
(4-morpholin-4-ylphenyl)methylurea
CID 142276122
2-hydroxy-3,4-dimethyl-N-[(4-morpholin-4-ylphenyl)methyl]benzamide
CID 86830423

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide (CID 68801826) is N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide is Cc1ccc(C2CC2)cc1N(C(N)=O)c1nc(-c2ccc(N3CCOCC3)cc2)c(C(=O)NCc2ccccc2)s1.
What is the InChIKey of N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide?
The InChIKey is GNNLLNLVZRTJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O3S/c1-21-7-8-25(23-9-10-23)19-27(21)37(31(33)39)32-35-28(24-11-13-26(14-12-24)36-15-17-40-18-16-36)29(41-32)30(38)34-20-22-5-3-2-4-6-22/h2-8,11-14,19,23H,9-10,15-18,20H2,1H3,(H2,33,39)(H,34,38).
What are the key properties of N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide?
N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 567.72 g/mol, XLogP of 5.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 68801826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).