N-[4-oxo-4-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ylamino]butyl]thiophene-2-carboxamide

C21H29N5O2S — CID 86968886

IUPACN-[4-oxo-4-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ylamino]butyl]thiophene-2-carboxamide
SMILESCC(CN1CCN(c2ccccn2)CC1)NC(=O)CCCNC(=O)c1cccs1
InChIInChI=1S/C21H29N5O2S/c1-17(16-25-11-13-26(14-12-25)19-7-2-3-9-22-19)24-20(27)8-4-10-23-21(28)18-6-5-15-29-18/h2-3,5-7,9,15,17H,4,8,10-14,16H2,1H3,(H,23,28)(H,24,27)
InChIKeyQUINYHMZBXDGSD-UHFFFAOYSA-N
MW415.56 g/mol
LogP1.98
Rot. Bonds9

About N-[4-oxo-4-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ylamino]butyl]thiophene-2-carboxamide

N-[4-oxo-4-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ylamino]butyl]thiophene-2-carboxamide (PubChem CID 86968886) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is N-[4-oxo-4-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ylamino]butyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-oxo-4-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ylamino]butyl]thiophene-2-carboxamide
PubChem CID86968886
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC NameN-[4-oxo-4-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ylamino]butyl]thiophene-2-carboxamide
SMILESCC(CN1CCN(c2ccccn2)CC1)NC(=O)CCCNC(=O)c1cccs1
InChIInChI=1S/C21H29N5O2S/c1-17(16-25-11-13-26(14-12-25)19-7-2-3-9-22-19)24-20(27)8-4-10-23-21(28)18-6-5-15-29-18/h2-3,5-7,9,15,17H,4,8,10-14,16H2,1H3,(H,23,28)(H,24,27)
InChIKeyQUINYHMZBXDGSD-UHFFFAOYSA-N
XLogP1.98
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropyl]thiophene-2-carboxamide
CID 42438637
N-[4-(5-methylhexan-2-ylamino)-4-oxobutyl]thiophene-2-carboxamide
CID 78794704
N-[4-(1-methoxypropan-2-ylamino)-4-oxobutyl]thiophene-2-carboxamide
CID 51180809
2-(2,6-dichlorophenyl)-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]acetamide
CID 86968963
4-(4-oxo-3H-quinazolin-2-yl)-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]butanamide
CID 136902471
N-[4-[(1-hydroxy-4-methylpentan-3-yl)amino]-4-oxobutyl]thiophene-2-carboxamide
CID 103782548
2-methylsulfonyl-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]benzamide
CID 86968871
N-[3-oxo-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]propyl]thiophene-2-carboxamide
CID 55933196
4-(methylamino)-N-[1-(4-phenylpiperazin-1-yl)propan-2-yl]butanamide
CID 119903454
(2S,3R)-3-hydroxy-2-[4-(thiophene-2-carbonylamino)butanoylamino]butanoic acid
CID 104964883
(2R)-3-hydroxy-2-[4-(thiophene-2-carbonylamino)butanoylamino]propanoic acid
CID 80748969
N-[4-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]butyl]thiophene-2-carboxamide
CID 71293871

Frequently Asked Questions

What is the IUPAC name of N-[4-oxo-4-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ylamino]butyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-oxo-4-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ylamino]butyl]thiophene-2-carboxamide (CID 86968886) is N-[4-oxo-4-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ylamino]butyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-oxo-4-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ylamino]butyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-oxo-4-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ylamino]butyl]thiophene-2-carboxamide is CC(CN1CCN(c2ccccn2)CC1)NC(=O)CCCNC(=O)c1cccs1.
What is the InChIKey of N-[4-oxo-4-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ylamino]butyl]thiophene-2-carboxamide?
The InChIKey is QUINYHMZBXDGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-17(16-25-11-13-26(14-12-25)19-7-2-3-9-22-19)24-20(27)8-4-10-23-21(28)18-6-5-15-29-18/h2-3,5-7,9,15,17H,4,8,10-14,16H2,1H3,(H,23,28)(H,24,27).
What are the key properties of N-[4-oxo-4-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ylamino]butyl]thiophene-2-carboxamide?
N-[4-oxo-4-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ylamino]butyl]thiophene-2-carboxamide has a molecular weight of 415.56 g/mol, XLogP of 1.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-oxo-4-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ylamino]butyl]thiophene-2-carboxamide is sourced from PubChem (CID 86968886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).