N-[1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide

C19H22N4O4S — CID 48733274

IUPACN-[1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCC(NC(=O)c1cccs1)C(=O)N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H22N4O4S/c1-14(20-18(24)17-6-3-11-28-17)19(25)22-9-7-21(8-10-22)13-15-4-2-5-16(12-15)23(26)27/h2-6,11-12,14H,7-10,13H2,1H3,(H,20,24)
InChIKeyUVJAWDVNEYQCQP-UHFFFAOYSA-N
MW402.48 g/mol
LogP2.12
Rot. Bonds6

About N-[1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide

N-[1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 48733274) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is N-[1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide
PubChem CID48733274
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC NameN-[1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCC(NC(=O)c1cccs1)C(=O)N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H22N4O4S/c1-14(20-18(24)17-6-3-11-28-17)19(25)22-9-7-21(8-10-22)13-15-4-2-5-16(12-15)23(26)27/h2-6,11-12,14H,7-10,13H2,1H3,(H,20,24)
InChIKeyUVJAWDVNEYQCQP-UHFFFAOYSA-N
XLogP2.12
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-nitro-N-[(2S)-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-2-yl]benzamide
CID 9226398
N-[1-[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 86903665
3-nitro-N-[1-oxo-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-2-yl]benzamide
CID 55500871
N-[1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 46471453
N-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]thiophene-2-carboxamide
CID 1263443
1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid
CID 17366338
3-nitro-N-[1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-2-yl]benzamide
CID 55376068
N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 31279747
methyl N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 96574812
N-[1-(4-aminopiperidin-1-yl)-1-oxopropan-2-yl]-3-nitrobenzamide;hydrochloride
CID 119373398
N-[1-[(1-benzylpiperidin-4-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 55484698
cyclopentyl-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 23854345

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 48733274) is N-[1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide is CC(NC(=O)c1cccs1)C(=O)N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-[1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The InChIKey is UVJAWDVNEYQCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-14(20-18(24)17-6-3-11-28-17)19(25)22-9-7-21(8-10-22)13-15-4-2-5-16(12-15)23(26)27/h2-6,11-12,14H,7-10,13H2,1H3,(H,20,24).
What are the key properties of N-[1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide?
N-[1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 402.48 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 48733274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).