N-[3-cyano-4-methyl-5-(piperidine-1-carbonyl)thiophen-2-yl]-4-nitrobenzamide

C19H18N4O4S — CID 1255615

IUPACN-[3-cyano-4-methyl-5-(piperidine-1-carbonyl)thiophen-2-yl]-4-nitrobenzamide
SMILESCc1c(C(=O)N2CCCCC2)sc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1C#N
InChIInChI=1S/C19H18N4O4S/c1-12-15(11-20)18(28-16(12)19(25)22-9-3-2-4-10-22)21-17(24)13-5-7-14(8-6-13)23(26)27/h5-8H,2-4,9-10H2,1H3,(H,21,24)
InChIKeyRVJVYUUNVKTUBP-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.71
Rot. Bonds4

About N-[3-cyano-4-methyl-5-(piperidine-1-carbonyl)thiophen-2-yl]-4-nitrobenzamide

N-[3-cyano-4-methyl-5-(piperidine-1-carbonyl)thiophen-2-yl]-4-nitrobenzamide (PubChem CID 1255615) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is N-[3-cyano-4-methyl-5-(piperidine-1-carbonyl)thiophen-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-cyano-4-methyl-5-(piperidine-1-carbonyl)thiophen-2-yl]-4-nitrobenzamide
PubChem CID1255615
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC NameN-[3-cyano-4-methyl-5-(piperidine-1-carbonyl)thiophen-2-yl]-4-nitrobenzamide
SMILESCc1c(C(=O)N2CCCCC2)sc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1C#N
InChIInChI=1S/C19H18N4O4S/c1-12-15(11-20)18(28-16(12)19(25)22-9-3-2-4-10-22)21-17(24)13-5-7-14(8-6-13)23(26)27/h5-8H,2-4,9-10H2,1H3,(H,21,24)
InChIKeyRVJVYUUNVKTUBP-UHFFFAOYSA-N
XLogP3.71
TPSA116.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.71
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'}

Analyze N-[3-cyano-4-methyl-5-(piperidine-1-carbonyl)thiophen-2-yl]-4-nitrobenzamide 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

4-cyano-N,N-diethyl-5-({3-nitro-4-methylbenzoyl}amino)-3-methyl-2-thiophenecarboxamide
CID 1220896
N-[3-Cyano-4-methyl-5-(morpholine-4-carbonyl)-thiophen-2-yl]-4-nitro-benzamide
CID 3141589
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-3-nitro-4-(4-morpholinyl)benzamide
CID 3255937
(4-Nitrophenyl)-[4-[2-(5-nitrothiophen-2-yl)ethyl]piperazin-1-yl]methanone
CID 44328175
4-cyano-5-({3-nitrobenzoyl}amino)-N,N,3-trimethylthiophene-2-carboxamide
CID 1009195
4-cyano-5-[(3,5-dinitrobenzoyl)amino]-N,N,3-trimethylthiophene-2-carboxamide
CID 1758013
4-cyano-N,N-diethyl-3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2-carboxamide
CID 1130926
5-Benzyl-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxamide
CID 997393
ethyl 3-cyano-2-(2-nitrobenzamido)-4,5-dihydrothieno[2,3-c]pyridine-6(7H)-carboxylate
CID 4671487
6-acetyl-2-[(3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 3709965
N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-chloro-5-nitrobenzamide
CID 4366902
3-(5-Nitrothiophen-2-yl)-1-[4-(piperidin-1-yl)phenyl]prop-2-en-1-one
CID 52945922

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-methyl-5-(piperidine-1-carbonyl)thiophen-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[3-cyano-4-methyl-5-(piperidine-1-carbonyl)thiophen-2-yl]-4-nitrobenzamide (CID 1255615) is N-[3-cyano-4-methyl-5-(piperidine-1-carbonyl)thiophen-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-cyano-4-methyl-5-(piperidine-1-carbonyl)thiophen-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[3-cyano-4-methyl-5-(piperidine-1-carbonyl)thiophen-2-yl]-4-nitrobenzamide is Cc1c(C(=O)N2CCCCC2)sc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1C#N.
What is the InChIKey of N-[3-cyano-4-methyl-5-(piperidine-1-carbonyl)thiophen-2-yl]-4-nitrobenzamide?
The InChIKey is RVJVYUUNVKTUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-12-15(11-20)18(28-16(12)19(25)22-9-3-2-4-10-22)21-17(24)13-5-7-14(8-6-13)23(26)27/h5-8H,2-4,9-10H2,1H3,(H,21,24).
What are the key properties of N-[3-cyano-4-methyl-5-(piperidine-1-carbonyl)thiophen-2-yl]-4-nitrobenzamide?
N-[3-cyano-4-methyl-5-(piperidine-1-carbonyl)thiophen-2-yl]-4-nitrobenzamide has a molecular weight of 398.44 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-methyl-5-(piperidine-1-carbonyl)thiophen-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 1255615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).