[4-bromo-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-5-yl] N-benzylcarbamate

C22H21BrN4O3S — CID 87581527

IUPAC[4-bromo-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-5-yl] N-benzylcarbamate
SMILESCc1ccc(C(=O)NC2CC2)cc1Nc1nc(Br)c(OC(=O)NCc2ccccc2)s1
InChIInChI=1S/C22H21BrN4O3S/c1-13-7-8-15(19(28)25-16-9-10-16)11-17(13)26-21-27-18(23)20(31-21)30-22(29)24-12-14-5-3-2-4-6-14/h2-8,11,16H,9-10,12H2,1H3,(H,24,29)(H,25,28)(H,26,27)
InChIKeyJTRLMDPZSVXNCN-UHFFFAOYSA-N
MW501.41 g/mol
LogP5.14
Rot. Bonds7

About [4-bromo-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-5-yl] N-benzylcarbamate

[4-bromo-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-5-yl] N-benzylcarbamate (PubChem CID 87581527) has the molecular formula C22H21BrN4O3S and a molecular weight of 501.41 g/mol. Its IUPAC name is [4-bromo-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-5-yl] N-benzylcarbamate.

Molecular Properties

Compound Name[4-bromo-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-5-yl] N-benzylcarbamate
PubChem CID87581527
Molecular FormulaC22H21BrN4O3S
Molecular Weight501.41 g/mol
Exact Mass500.05
IUPAC Name[4-bromo-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-5-yl] N-benzylcarbamate
SMILESCc1ccc(C(=O)NC2CC2)cc1Nc1nc(Br)c(OC(=O)NCc2ccccc2)s1
InChIInChI=1S/C22H21BrN4O3S/c1-13-7-8-15(19(28)25-16-9-10-16)11-17(13)26-21-27-18(23)20(31-21)30-22(29)24-12-14-5-3-2-4-6-14/h2-8,11,16H,9-10,12H2,1H3,(H,24,29)(H,25,28)(H,26,27)
InChIKeyJTRLMDPZSVXNCN-UHFFFAOYSA-N
XLogP5.14
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.41
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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
N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazole-5-carboxamide
CID 11261880
4-[3-(3-aminopropanoylamino)phenyl]-N-benzyl-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazole-5-carboxamide
CID 11239781
methyl 3-[2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-(3-phenylpropanoyl)-1,3-thiazol-4-yl]benzoate
CID 59140598
3-[[4-(5-cyanothiophen-2-yl)-5-(3-phenylpropanoyl)-1,3-thiazol-2-yl]amino]-N-cyclopropyl-4-methylbenzamide
CID 59140579
N-benzyl-4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-6-methylpyrrolo[1,2-d][1,2,4]triazine-7-carboxamide
CID 11949550
1-N-benzyl-3-N-cyclopropylbenzene-1,3-dicarboxamide
CID 109050687
N-cyclopropyl-3-[[4-[3-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]amino]-4-methylbenzamide
CID 141106921
2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-4-[4-(ethylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide
CID 142981914
methyl N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]carbamate
CID 110465113
2-bromo-N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1,3-thiazole-5-carboxamide
CID 58786259

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-5-yl] N-benzylcarbamate?
The IUPAC name of [4-bromo-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-5-yl] N-benzylcarbamate (CID 87581527) is [4-bromo-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-5-yl] N-benzylcarbamate.
What is the SMILES notation for [4-bromo-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-5-yl] N-benzylcarbamate?
The canonical SMILES for [4-bromo-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-5-yl] N-benzylcarbamate is Cc1ccc(C(=O)NC2CC2)cc1Nc1nc(Br)c(OC(=O)NCc2ccccc2)s1.
What is the InChIKey of [4-bromo-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-5-yl] N-benzylcarbamate?
The InChIKey is JTRLMDPZSVXNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O3S/c1-13-7-8-15(19(28)25-16-9-10-16)11-17(13)26-21-27-18(23)20(31-21)30-22(29)24-12-14-5-3-2-4-6-14/h2-8,11,16H,9-10,12H2,1H3,(H,24,29)(H,25,28)(H,26,27).
What are the key properties of [4-bromo-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-5-yl] N-benzylcarbamate?
[4-bromo-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-5-yl] N-benzylcarbamate has a molecular weight of 501.41 g/mol, XLogP of 5.14, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[5-(cyclopropylcarbamoyl)-2-methylanilino]-1,3-thiazol-5-yl] N-benzylcarbamate is sourced from PubChem (CID 87581527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).