2-methyl-N-[3-(3-oxopiperazin-1-yl)propyl]-3H-benzimidazole-5-carboxamide

C16H21N5O2 — CID 74245117

IUPAC2-methyl-N-[3-(3-oxopiperazin-1-yl)propyl]-3H-benzimidazole-5-carboxamide
SMILESCc1nc2ccc(C(=O)NCCCN3CCNC(=O)C3)cc2[nH]1
InChIInChI=1S/C16H21N5O2/c1-11-19-13-4-3-12(9-14(13)20-11)16(23)18-5-2-7-21-8-6-17-15(22)10-21/h3-4,9H,2,5-8,10H2,1H3,(H,17,22)(H,18,23)(H,19,20)
InChIKeyCVPIWNXYHCJQSB-UHFFFAOYSA-N
MW315.38 g/mol
LogP0.42
Rot. Bonds5

About 2-methyl-N-[3-(3-oxopiperazin-1-yl)propyl]-3H-benzimidazole-5-carboxamide

2-methyl-N-[3-(3-oxopiperazin-1-yl)propyl]-3H-benzimidazole-5-carboxamide (PubChem CID 74245117) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 2-methyl-N-[3-(3-oxopiperazin-1-yl)propyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[3-(3-oxopiperazin-1-yl)propyl]-3H-benzimidazole-5-carboxamide
PubChem CID74245117
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name2-methyl-N-[3-(3-oxopiperazin-1-yl)propyl]-3H-benzimidazole-5-carboxamide
SMILESCc1nc2ccc(C(=O)NCCCN3CCNC(=O)C3)cc2[nH]1
InChIInChI=1S/C16H21N5O2/c1-11-19-13-4-3-12(9-14(13)20-11)16(23)18-5-2-7-21-8-6-17-15(22)10-21/h3-4,9H,2,5-8,10H2,1H3,(H,17,22)(H,18,23)(H,19,20)
InChIKeyCVPIWNXYHCJQSB-UHFFFAOYSA-N
XLogP0.42
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-methyl-N-[3-(3-oxopiperazin-1-yl)propyl]-3H-benzimidazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(1H-indazol-5-yl)-N-[3-(3-oxopiperazin-1-yl)propyl]naphthalene-2-carboxamide
CID 172658261
4-(3-hydroxy-3-methylbutyl)-N-[3-(3-oxopiperazin-1-yl)propyl]benzamide
CID 56896027
2-methyl-N-propyl-3H-benzimidazole-5-carboxamide
CID 594617
N-(2-hydroxyethyl)-2-methyl-3H-benzimidazole-5-carboxamide
CID 70877342
3-hydroxy-2-methyl-N-[3-(3-oxopiperazin-1-yl)propyl]benzamide
CID 118770928
4-(1-benzylbenzimidazol-2-yl)-N-[3-(3-oxopiperazin-1-yl)propyl]benzamide;2,2,2-trifluoroacetic acid
CID 90040330
N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-2-methyl-3H-benzimidazole-5-carboxamide
CID 74240532
N-[2-(4-fluorophenyl)ethyl]-2-methyl-3H-benzimidazole-5-carboxamide
CID 110692472
2-(3-methylphenyl)-N-[3-(3-oxopiperazin-1-yl)propyl]benzamide
CID 118792289
2-(benzotriazol-2-yl)-N-[3-(3-oxopiperazin-1-yl)propyl]acetamide
CID 118769580
N-[3-(2-methoxyphenyl)propyl]-2-methyl-3H-benzimidazole-5-carboxamide
CID 46963232
3-hydroxy-4-methyl-N-(3-piperazin-1-ylpropyl)benzamide
CID 43443390

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-(3-oxopiperazin-1-yl)propyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-methyl-N-[3-(3-oxopiperazin-1-yl)propyl]-3H-benzimidazole-5-carboxamide (CID 74245117) is 2-methyl-N-[3-(3-oxopiperazin-1-yl)propyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-methyl-N-[3-(3-oxopiperazin-1-yl)propyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-methyl-N-[3-(3-oxopiperazin-1-yl)propyl]-3H-benzimidazole-5-carboxamide is Cc1nc2ccc(C(=O)NCCCN3CCNC(=O)C3)cc2[nH]1.
What is the InChIKey of 2-methyl-N-[3-(3-oxopiperazin-1-yl)propyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is CVPIWNXYHCJQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-11-19-13-4-3-12(9-14(13)20-11)16(23)18-5-2-7-21-8-6-17-15(22)10-21/h3-4,9H,2,5-8,10H2,1H3,(H,17,22)(H,18,23)(H,19,20).
What are the key properties of 2-methyl-N-[3-(3-oxopiperazin-1-yl)propyl]-3H-benzimidazole-5-carboxamide?
2-methyl-N-[3-(3-oxopiperazin-1-yl)propyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 315.38 g/mol, XLogP of 0.42, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-(3-oxopiperazin-1-yl)propyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 74245117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).