N-methyl-2-[4-[2-methyl-1-(3-methylbutyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperazin-1-yl]-N-phenylacetamide

C33H39N5O2S — CID 134082562

IUPACN-methyl-2-[4-[2-methyl-1-(3-methylbutyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperazin-1-yl]-N-phenylacetamide
SMILESCc1c(C(=O)N2CCN(CC(=O)N(C)c3ccccc3)CC2)cc(-c2csc(-c3ccccc3)n2)n1CCC(C)C
InChIInChI=1S/C33H39N5O2S/c1-24(2)15-16-38-25(3)28(21-30(38)29-23-41-32(34-29)26-11-7-5-8-12-26)33(40)37-19-17-36(18-20-37)22-31(39)35(4)27-13-9-6-10-14-27/h5-14,21,23-24H,15-20,22H2,1-4H3
InChIKeyQUXCJHXWOCRJAA-UHFFFAOYSA-N
MW569.78 g/mol
LogP6.05
Rot. Bonds9

About N-methyl-2-[4-[2-methyl-1-(3-methylbutyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperazin-1-yl]-N-phenylacetamide

N-methyl-2-[4-[2-methyl-1-(3-methylbutyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperazin-1-yl]-N-phenylacetamide (PubChem CID 134082562) has the molecular formula C33H39N5O2S and a molecular weight of 569.78 g/mol. Its IUPAC name is N-methyl-2-[4-[2-methyl-1-(3-methylbutyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperazin-1-yl]-N-phenylacetamide.

Molecular Properties

Compound NameN-methyl-2-[4-[2-methyl-1-(3-methylbutyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperazin-1-yl]-N-phenylacetamide
PubChem CID134082562
Molecular FormulaC33H39N5O2S
Molecular Weight569.78 g/mol
Exact Mass569.28
IUPAC NameN-methyl-2-[4-[2-methyl-1-(3-methylbutyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperazin-1-yl]-N-phenylacetamide
SMILESCc1c(C(=O)N2CCN(CC(=O)N(C)c3ccccc3)CC2)cc(-c2csc(-c3ccccc3)n2)n1CCC(C)C
InChIInChI=1S/C33H39N5O2S/c1-24(2)15-16-38-25(3)28(21-30(38)29-23-41-32(34-29)26-11-7-5-8-12-26)33(40)37-19-17-36(18-20-37)22-31(39)35(4)27-13-9-6-10-14-27/h5-14,21,23-24H,15-20,22H2,1-4H3
InChIKeyQUXCJHXWOCRJAA-UHFFFAOYSA-N
XLogP6.05
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.78
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-2-[4-[2-methyl-1-(2-phenylethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperazin-1-yl]-N-phenylacetamide
CID 134082566
1-[4-[2-methyl-1-(2-phenylethyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperazin-1-yl]ethanone
CID 134082469
(4-benzylpiperazin-1-yl)-[1-(furan-2-ylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrol-3-yl]methanone
CID 134082385
ethyl 1-[2-methyl-1-(3-methylbutyl)-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperidine-4-carboxylate
CID 134082422
[1-(furan-2-ylmethyl)-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrol-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 134082457
N-methyl-2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-N-phenylacetamide
CID 35251820
1-(furan-2-ylmethyl)-2-methyl-N-(2-methylpropyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3853042
2-methyl-1-[2-(4-methylphenyl)ethyl]-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 134081995
1-(cyclohexylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 134081994
methyl 2-acetamido-6-[3-carbamoyl-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrol-1-yl]hexanoate
CID 3844614
N,N-dimethyl-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]acetamide
CID 37105671
[3-(dimethylamino)phenyl]-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 30086319

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[4-[2-methyl-1-(3-methylbutyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperazin-1-yl]-N-phenylacetamide?
The IUPAC name of N-methyl-2-[4-[2-methyl-1-(3-methylbutyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperazin-1-yl]-N-phenylacetamide (CID 134082562) is N-methyl-2-[4-[2-methyl-1-(3-methylbutyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperazin-1-yl]-N-phenylacetamide.
What is the SMILES notation for N-methyl-2-[4-[2-methyl-1-(3-methylbutyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperazin-1-yl]-N-phenylacetamide?
The canonical SMILES for N-methyl-2-[4-[2-methyl-1-(3-methylbutyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperazin-1-yl]-N-phenylacetamide is Cc1c(C(=O)N2CCN(CC(=O)N(C)c3ccccc3)CC2)cc(-c2csc(-c3ccccc3)n2)n1CCC(C)C.
What is the InChIKey of N-methyl-2-[4-[2-methyl-1-(3-methylbutyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperazin-1-yl]-N-phenylacetamide?
The InChIKey is QUXCJHXWOCRJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O2S/c1-24(2)15-16-38-25(3)28(21-30(38)29-23-41-32(34-29)26-11-7-5-8-12-26)33(40)37-19-17-36(18-20-37)22-31(39)35(4)27-13-9-6-10-14-27/h5-14,21,23-24H,15-20,22H2,1-4H3.
What are the key properties of N-methyl-2-[4-[2-methyl-1-(3-methylbutyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperazin-1-yl]-N-phenylacetamide?
N-methyl-2-[4-[2-methyl-1-(3-methylbutyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperazin-1-yl]-N-phenylacetamide has a molecular weight of 569.78 g/mol, XLogP of 6.05, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[4-[2-methyl-1-(3-methylbutyl)-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carbonyl]piperazin-1-yl]-N-phenylacetamide is sourced from PubChem (CID 134082562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).