4-[2-[4-carbamoyl-5-methyl-1-(thiophen-2-ylmethyl)pyrrol-2-yl]-2-oxoethyl]-N-(4-methylphenyl)piperazine-1-carboxamide

C25H29N5O3S — CID 134083349

IUPAC4-[2-[4-carbamoyl-5-methyl-1-(thiophen-2-ylmethyl)pyrrol-2-yl]-2-oxoethyl]-N-(4-methylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(CC(=O)c3cc(C(N)=O)c(C)n3Cc3cccs3)CC2)cc1
InChIInChI=1S/C25H29N5O3S/c1-17-5-7-19(8-6-17)27-25(33)29-11-9-28(10-12-29)16-23(31)22-14-21(24(26)32)18(2)30(22)15-20-4-3-13-34-20/h3-8,13-14H,9-12,15-16H2,1-2H3,(H2,26,32)(H,27,33)
InChIKeyGCSRVIQZVTWFKU-UHFFFAOYSA-N
MW479.61 g/mol
LogP3.35
Rot. Bonds7

About 4-[2-[4-carbamoyl-5-methyl-1-(thiophen-2-ylmethyl)pyrrol-2-yl]-2-oxoethyl]-N-(4-methylphenyl)piperazine-1-carboxamide

4-[2-[4-carbamoyl-5-methyl-1-(thiophen-2-ylmethyl)pyrrol-2-yl]-2-oxoethyl]-N-(4-methylphenyl)piperazine-1-carboxamide (PubChem CID 134083349) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is 4-[2-[4-carbamoyl-5-methyl-1-(thiophen-2-ylmethyl)pyrrol-2-yl]-2-oxoethyl]-N-(4-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[4-carbamoyl-5-methyl-1-(thiophen-2-ylmethyl)pyrrol-2-yl]-2-oxoethyl]-N-(4-methylphenyl)piperazine-1-carboxamide
PubChem CID134083349
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC Name4-[2-[4-carbamoyl-5-methyl-1-(thiophen-2-ylmethyl)pyrrol-2-yl]-2-oxoethyl]-N-(4-methylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(CC(=O)c3cc(C(N)=O)c(C)n3Cc3cccs3)CC2)cc1
InChIInChI=1S/C25H29N5O3S/c1-17-5-7-19(8-6-17)27-25(33)29-11-9-28(10-12-29)16-23(31)22-14-21(24(26)32)18(2)30(22)15-20-4-3-13-34-20/h3-8,13-14H,9-12,15-16H2,1-2H3,(H2,26,32)(H,27,33)
InChIKeyGCSRVIQZVTWFKU-UHFFFAOYSA-N
XLogP3.35
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]acetyl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 134083164
5-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 134083294
4-[2-[4-carbamoyl-1-(furan-2-ylmethyl)-5-methylpyrrol-2-yl]-2-oxoethyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 134083400
ethyl 4-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 9431041
N-phenyl-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 17185519
N-benzyl-4-[2-[4-carbamoyl-1-[(2-fluorophenyl)methyl]-5-methylpyrrol-2-yl]-2-oxoethyl]piperazine-1-carboxamide
CID 134083391
N-(3,5-dimethylphenyl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetamide
CID 8720543
N-(4-chlorophenyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
CID 38275398
1-N,4-N-bis(4-methylphenyl)piperazine-1,4-dicarboxamide
CID 4055899
N-(3-chloro-4-methylphenyl)-4-(2-thiophen-2-ylethyl)piperazine-1-carboxamide
CID 3717878
N-(4-iodophenyl)-4-(2-thiophen-2-ylethyl)piperazine-1-carboxamide
CID 23824710
4-[2-[4-carbamoyl-5-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrol-2-yl]-2-oxoethyl]-N-cyclohexylpiperazine-1-carboxamide
CID 134083415

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-carbamoyl-5-methyl-1-(thiophen-2-ylmethyl)pyrrol-2-yl]-2-oxoethyl]-N-(4-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[2-[4-carbamoyl-5-methyl-1-(thiophen-2-ylmethyl)pyrrol-2-yl]-2-oxoethyl]-N-(4-methylphenyl)piperazine-1-carboxamide (CID 134083349) is 4-[2-[4-carbamoyl-5-methyl-1-(thiophen-2-ylmethyl)pyrrol-2-yl]-2-oxoethyl]-N-(4-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[4-carbamoyl-5-methyl-1-(thiophen-2-ylmethyl)pyrrol-2-yl]-2-oxoethyl]-N-(4-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[2-[4-carbamoyl-5-methyl-1-(thiophen-2-ylmethyl)pyrrol-2-yl]-2-oxoethyl]-N-(4-methylphenyl)piperazine-1-carboxamide is Cc1ccc(NC(=O)N2CCN(CC(=O)c3cc(C(N)=O)c(C)n3Cc3cccs3)CC2)cc1.
What is the InChIKey of 4-[2-[4-carbamoyl-5-methyl-1-(thiophen-2-ylmethyl)pyrrol-2-yl]-2-oxoethyl]-N-(4-methylphenyl)piperazine-1-carboxamide?
The InChIKey is GCSRVIQZVTWFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-17-5-7-19(8-6-17)27-25(33)29-11-9-28(10-12-29)16-23(31)22-14-21(24(26)32)18(2)30(22)15-20-4-3-13-34-20/h3-8,13-14H,9-12,15-16H2,1-2H3,(H2,26,32)(H,27,33).
What are the key properties of 4-[2-[4-carbamoyl-5-methyl-1-(thiophen-2-ylmethyl)pyrrol-2-yl]-2-oxoethyl]-N-(4-methylphenyl)piperazine-1-carboxamide?
4-[2-[4-carbamoyl-5-methyl-1-(thiophen-2-ylmethyl)pyrrol-2-yl]-2-oxoethyl]-N-(4-methylphenyl)piperazine-1-carboxamide has a molecular weight of 479.61 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-carbamoyl-5-methyl-1-(thiophen-2-ylmethyl)pyrrol-2-yl]-2-oxoethyl]-N-(4-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 134083349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).