4-(1-benzothiophene-2-carbonyl)-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboxamide

C26H28N4O3S — CID 166264292

IUPAC4-(1-benzothiophene-2-carbonyl)-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboxamide
SMILESO=C1CCCN1Cc1ccc(CNC(=O)N2CCN(C(=O)c3cc4ccccc4s3)CC2)cc1
InChIInChI=1S/C26H28N4O3S/c31-24-6-3-11-30(24)18-20-9-7-19(8-10-20)17-27-26(33)29-14-12-28(13-15-29)25(32)23-16-21-4-1-2-5-22(21)34-23/h1-2,4-5,7-10,16H,3,6,11-15,17-18H2,(H,27,33)
InChIKeyZAAHMDPIEXNZQZ-UHFFFAOYSA-N
MW476.60 g/mol
LogP3.69
Rot. Bonds5

About 4-(1-benzothiophene-2-carbonyl)-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboxamide

4-(1-benzothiophene-2-carbonyl)-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboxamide (PubChem CID 166264292) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is 4-(1-benzothiophene-2-carbonyl)-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(1-benzothiophene-2-carbonyl)-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboxamide
PubChem CID166264292
Molecular FormulaC26H28N4O3S
Molecular Weight476.60 g/mol
Exact Mass476.19
IUPAC Name4-(1-benzothiophene-2-carbonyl)-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboxamide
SMILESO=C1CCCN1Cc1ccc(CNC(=O)N2CCN(C(=O)c3cc4ccccc4s3)CC2)cc1
InChIInChI=1S/C26H28N4O3S/c31-24-6-3-11-30(24)18-20-9-7-19(8-10-20)17-27-26(33)29-14-12-28(13-15-29)25(32)23-16-21-4-1-2-5-22(21)34-23/h1-2,4-5,7-10,16H,3,6,11-15,17-18H2,(H,27,33)
InChIKeyZAAHMDPIEXNZQZ-UHFFFAOYSA-N
XLogP3.69
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(1-benzothiophene-2-carbonyl)-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboxamide with MolForge

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Related Compounds

N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 41311876
1-[3-[4-(1-benzothiophene-2-carbonyl)piperazine-1-carbonyl]-4-chlorophenyl]pyrrolidin-2-one
CID 166264169
N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-phenylcyclopentane-1-carboxamide
CID 56922153
4-benzyl-N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110959528
4-(imidazo[1,2-a]pyridin-2-ylmethyl)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboxamide
CID 112835915
4-[(1-benzothiophene-2-carbonylamino)methyl]benzoic acid
CID 45302589
1-benzothiophen-2-yl-(4-phenylpiperazin-1-yl)methanone
CID 7578142
4-(2-hydroxyphenyl)-N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide
CID 111185138
1-benzothiophen-2-yl-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63251070
[4-(2-amino-2-methylpropyl)piperazin-1-yl]-(1-benzothiophen-2-yl)methanone;hydrochloride
CID 120858098
1-[[4-[4-(3,5-dichlorobenzoyl)piperazine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 55555950
2-methyl-1-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110917873

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophene-2-carbonyl)-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboxamide?
The IUPAC name of 4-(1-benzothiophene-2-carbonyl)-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboxamide (CID 166264292) is 4-(1-benzothiophene-2-carbonyl)-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(1-benzothiophene-2-carbonyl)-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(1-benzothiophene-2-carbonyl)-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboxamide is O=C1CCCN1Cc1ccc(CNC(=O)N2CCN(C(=O)c3cc4ccccc4s3)CC2)cc1.
What is the InChIKey of 4-(1-benzothiophene-2-carbonyl)-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboxamide?
The InChIKey is ZAAHMDPIEXNZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3S/c31-24-6-3-11-30(24)18-20-9-7-19(8-10-20)17-27-26(33)29-14-12-28(13-15-29)25(32)23-16-21-4-1-2-5-22(21)34-23/h1-2,4-5,7-10,16H,3,6,11-15,17-18H2,(H,27,33).
What are the key properties of 4-(1-benzothiophene-2-carbonyl)-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboxamide?
4-(1-benzothiophene-2-carbonyl)-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboxamide has a molecular weight of 476.60 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophene-2-carbonyl)-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 166264292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).