N-cyclopropyl-2-[[2-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]acetyl]amino]benzamide

C21H25N4O3S+ — CID 9266837

IUPACN-cyclopropyl-2-[[2-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]acetyl]amino]benzamide
SMILESO=C(C[NH+]1CCN(C(=O)c2cccs2)CC1)Nc1ccccc1C(=O)NC1CC1
InChIInChI=1S/C21H24N4O3S/c26-19(23-17-5-2-1-4-16(17)20(27)22-15-7-8-15)14-24-9-11-25(12-10-24)21(28)18-6-3-13-29-18/h1-6,13,15H,7-12,14H2,(H,22,27)(H,23,26)/p+1
InChIKeyZRPAOYABBWHZHR-UHFFFAOYSA-O
MW413.52 g/mol
LogP0.62
Rot. Bonds6

About N-cyclopropyl-2-[[2-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]acetyl]amino]benzamide

N-cyclopropyl-2-[[2-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]acetyl]amino]benzamide (PubChem CID 9266837) has the molecular formula C21H25N4O3S+ and a molecular weight of 413.52 g/mol. Its IUPAC name is N-cyclopropyl-2-[[2-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]acetyl]amino]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[[2-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]acetyl]amino]benzamide
PubChem CID9266837
Molecular FormulaC21H25N4O3S+
Molecular Weight413.52 g/mol
Exact Mass413.16
IUPAC NameN-cyclopropyl-2-[[2-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]acetyl]amino]benzamide
SMILESO=C(C[NH+]1CCN(C(=O)c2cccs2)CC1)Nc1ccccc1C(=O)NC1CC1
InChIInChI=1S/C21H24N4O3S/c26-19(23-17-5-2-1-4-16(17)20(27)22-15-7-8-15)14-24-9-11-25(12-10-24)21(28)18-6-3-13-29-18/h1-6,13,15H,7-12,14H2,(H,22,27)(H,23,26)/p+1
InChIKeyZRPAOYABBWHZHR-UHFFFAOYSA-O
XLogP0.62
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-cyclopropyl-2-[[2-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]acetyl]amino]benzamide with MolForge

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Related Compounds

2-[[2-(azocan-1-ium-1-yl)acetyl]amino]-N-cyclopentylbenzamide
CID 8583632
N-[2-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]ethyl]thiophene-2-carboxamide
CID 4230629
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 9206828
2-[[2-(4-acetylpiperazin-1-ium-1-yl)acetyl]amino]-N-phenylbenzamide
CID 7833202
2-[4-(2-fluorobenzoyl)piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9429578
(4-ethylpiperazin-4-ium-1-yl)-thiophen-2-ylmethanone
CID 6965529
N-[2-(tert-butylcarbamoyl)phenyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 17224213
(3aS,7aR)-2-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 9331281
(3R)-1-[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305182
N-cyclopentyl-2-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]benzamide
CID 9166376
N-cyclopropyl-2-[[1-(thiophene-2-carbonyl)piperidin-3-yl]methoxy]benzamide
CID 163339679
N-cyclopropyl-4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxamide
CID 71931543

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[[2-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]acetyl]amino]benzamide?
The IUPAC name of N-cyclopropyl-2-[[2-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]acetyl]amino]benzamide (CID 9266837) is N-cyclopropyl-2-[[2-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]acetyl]amino]benzamide.
What is the SMILES notation for N-cyclopropyl-2-[[2-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]acetyl]amino]benzamide?
The canonical SMILES for N-cyclopropyl-2-[[2-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]acetyl]amino]benzamide is O=C(C[NH+]1CCN(C(=O)c2cccs2)CC1)Nc1ccccc1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-2-[[2-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]acetyl]amino]benzamide?
The InChIKey is ZRPAOYABBWHZHR-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24N4O3S/c26-19(23-17-5-2-1-4-16(17)20(27)22-15-7-8-15)14-24-9-11-25(12-10-24)21(28)18-6-3-13-29-18/h1-6,13,15H,7-12,14H2,(H,22,27)(H,23,26)/p+1.
What are the key properties of N-cyclopropyl-2-[[2-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]acetyl]amino]benzamide?
N-cyclopropyl-2-[[2-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]acetyl]amino]benzamide has a molecular weight of 413.52 g/mol, XLogP of 0.62, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[[2-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]acetyl]amino]benzamide is sourced from PubChem (CID 9266837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).