[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone

C18H20N4O3S — CID 2915839

IUPAC[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCN(c2ccc([N+](=O)[O-])c(NC3CC3)c2)CC1
InChIInChI=1S/C18H20N4O3S/c23-18(17-2-1-11-26-17)21-9-7-20(8-10-21)14-5-6-16(22(24)25)15(12-14)19-13-3-4-13/h1-2,5-6,11-13,19H,3-4,7-10H2
InChIKeyIDCAHWSIHZFUGK-UHFFFAOYSA-N
MW372.45 g/mol
LogP3.19
Rot. Bonds5

About [4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone

[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 2915839) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is [4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID2915839
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Name[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCN(c2ccc([N+](=O)[O-])c(NC3CC3)c2)CC1
InChIInChI=1S/C18H20N4O3S/c23-18(17-2-1-11-26-17)21-9-7-20(8-10-21)14-5-6-16(22(24)25)15(12-14)19-13-3-4-13/h1-2,5-6,11-13,19H,3-4,7-10H2
InChIKeyIDCAHWSIHZFUGK-UHFFFAOYSA-N
XLogP3.19
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.19
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

Methanone, [4-(2-fluoro-4-nitrophenyl)-1-piperazinyl](2-thienyl)-
CID 544906
4-[4-Fluoro-5-(4-methylpiperidyl)-2-nitrophenyl]piperazinyl 2-thienyl ketone
CID 2881247
N-[4-(3-methyl-1-piperidinyl)-3-nitrophenyl]-2-thiophenecarboxamide
CID 2949298
[4-[3-(Ethylamino)-4-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 2960766
N-[2-(4-methyl-1-piperazinyl)-5-nitrophenyl]-2-thiophenecarboxamide
CID 2966065
N-[1-(4-fluoro-2-nitrophenyl)piperidin-4-yl]thiophene-2-carboxamide
CID 44526216
N-[5-nitro-2-(1-pyrrolidinyl)phenyl]-2-thiophenecarboxamide
CID 2966315
N-[2-(4-acetylpiperazin-1-yl)phenyl]thiophene-2-carboxamide
CID 2993527
N-(2-piperidin-1-ylphenyl)thiophene-2-carboxamide
CID 890979
Cambridge id 5678799
CID 5725076
N-{4-[4-(Thiophene-2-carbonyl)-piperazin-1-yl]-phenyl}-butyramide
CID 647093
N-[2-(4-propionyl-1-piperazinyl)phenyl]-2-thiophenecarboxamide
CID 894953

Frequently Asked Questions

What is the IUPAC name of [4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone (CID 2915839) is [4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCN(c2ccc([N+](=O)[O-])c(NC3CC3)c2)CC1.
What is the InChIKey of [4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is IDCAHWSIHZFUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S/c23-18(17-2-1-11-26-17)21-9-7-20(8-10-21)14-5-6-16(22(24)25)15(12-14)19-13-3-4-13/h1-2,5-6,11-13,19H,3-4,7-10H2.
What are the key properties of [4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone?
[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 372.45 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 2915839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).