N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazole-5-carboxamide

C33H33N5O4S — CID 11261880

IUPACN-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazole-5-carboxamide
SMILESCc1ccc(C(=O)NC2CC2)cc1Nc1nc(-c2ccc(C(=O)N3CCOCC3)cc2)c(C(=O)NCc2ccccc2)s1
InChIInChI=1S/C33H33N5O4S/c1-21-7-8-25(30(39)35-26-13-14-26)19-27(21)36-33-37-28(29(43-33)31(40)34-20-22-5-3-2-4-6-22)23-9-11-24(12-10-23)32(41)38-15-17-42-18-16-38/h2-12,19,26H,13-18,20H2,1H3,(H,34,40)(H,35,39)(H,36,37)
InChIKeyDOHTZLSGHLRDMB-UHFFFAOYSA-N
MW595.73 g/mol
LogP5.16
Rot. Bonds9

About N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazole-5-carboxamide

N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazole-5-carboxamide (PubChem CID 11261880) has the molecular formula C33H33N5O4S and a molecular weight of 595.73 g/mol. Its IUPAC name is N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazole-5-carboxamide
PubChem CID11261880
Molecular FormulaC33H33N5O4S
Molecular Weight595.73 g/mol
Exact Mass595.23
IUPAC NameN-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazole-5-carboxamide
SMILESCc1ccc(C(=O)NC2CC2)cc1Nc1nc(-c2ccc(C(=O)N3CCOCC3)cc2)c(C(=O)NCc2ccccc2)s1
InChIInChI=1S/C33H33N5O4S/c1-21-7-8-25(30(39)35-26-13-14-26)19-27(21)36-33-37-28(29(43-33)31(40)34-20-22-5-3-2-4-6-22)23-9-11-24(12-10-23)32(41)38-15-17-42-18-16-38/h2-12,19,26H,13-18,20H2,1H3,(H,34,40)(H,35,39)(H,36,37)
InChIKeyDOHTZLSGHLRDMB-UHFFFAOYSA-N
XLogP5.16
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.73
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-(3-aminopropanoylamino)phenyl]-N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide
CID 11239781
4-(2-acetyl-2,3-dihydrothiophen-5-yl)-N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide
CID 89112306
tert-butyl N-[2-[3-[5-(benzylcarbamoyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-4-yl]anilino]-2-oxoethyl]carbamate
CID 11422408
2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-[4-(ethylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide
CID 142981914
[4-bromo-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-5-yl] N-benzylcarbamate
CID 87581527
methyl 3-[2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-(3-phenylpropanoyl)-1,3-thiazol-4-yl]benzoate
CID 59140598
N-benzyl-2-(5-carbamoyl-2-methylanilino)-4-(1H-indol-5-yl)-1,3-thiazole-5-carboxamide
CID 142981921
4-(1,3-benzodioxol-5-yl)-N-(cyclohexa-2,4-dien-1-ylmethyl)-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide
CID 89154921
3-[[4-(5-cyanothiophen-2-yl)-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]amino]-N-cyclopropyl-4-methylbenzamide
CID 59140579
2,4-diphenyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 32627812
N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]morpholine-4-carboxamide
CID 51081890
N-benzyl-2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-4-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide
CID 68801826

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazole-5-carboxamide (CID 11261880) is N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazole-5-carboxamide is Cc1ccc(C(=O)NC2CC2)cc1Nc1nc(-c2ccc(C(=O)N3CCOCC3)cc2)c(C(=O)NCc2ccccc2)s1.
What is the InChIKey of N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazole-5-carboxamide?
The InChIKey is DOHTZLSGHLRDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O4S/c1-21-7-8-25(30(39)35-26-13-14-26)19-27(21)36-33-37-28(29(43-33)31(40)34-20-22-5-3-2-4-6-22)23-9-11-24(12-10-23)32(41)38-15-17-42-18-16-38/h2-12,19,26H,13-18,20H2,1H3,(H,34,40)(H,35,39)(H,36,37).
What are the key properties of N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazole-5-carboxamide?
N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 595.73 g/mol, XLogP of 5.16, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 11261880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).