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

C19H18N4O4S — CID 1131504

IUPACN-[3-cyano-4-methyl-5-(piperidine-1-carbonyl)thiophen-2-yl]-3-nitrobenzamide
SMILESCc1c(C(=O)N2CCCCC2)sc(NC(=O)c2cccc([N+](=O)[O-])c2)c1C#N
InChIInChI=1S/C19H18N4O4S/c1-12-15(11-20)18(28-16(12)19(25)22-8-3-2-4-9-22)21-17(24)13-6-5-7-14(10-13)23(26)27/h5-7,10H,2-4,8-9H2,1H3,(H,21,24)
InChIKeyPJDWXAUUCPVQQE-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.71
Rot. Bonds4

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

N-[3-cyano-4-methyl-5-(piperidine-1-carbonyl)thiophen-2-yl]-3-nitrobenzamide (PubChem CID 1131504) 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]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-cyano-4-methyl-5-(piperidine-1-carbonyl)thiophen-2-yl]-3-nitrobenzamide
PubChem CID1131504
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC NameN-[3-cyano-4-methyl-5-(piperidine-1-carbonyl)thiophen-2-yl]-3-nitrobenzamide
SMILESCc1c(C(=O)N2CCCCC2)sc(NC(=O)c2cccc([N+](=O)[O-])c2)c1C#N
InChIInChI=1S/C19H18N4O4S/c1-12-15(11-20)18(28-16(12)19(25)22-8-3-2-4-9-22)21-17(24)13-6-5-7-14(10-13)23(26)27/h5-7,10H,2-4,8-9H2,1H3,(H,21,24)
InChIKeyPJDWXAUUCPVQQE-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'}

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Related Compounds

CID 3934361
CID 3934361
CID 1220896
CID 1220896
CID 3141589
CID 3141589
CID 3255937
CID 3255937
CID 1245029
CID 1245029
CID 803344
CID 803344
CID 1009195
CID 1009195
CID 1758013
CID 1758013
CID 1130926
CID 1130926
CID 2191385
CID 2191385
CID 4671487
CID 4671487
CID 3471020
CID 3471020

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-methyl-5-(piperidine-1-carbonyl)thiophen-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[3-cyano-4-methyl-5-(piperidine-1-carbonyl)thiophen-2-yl]-3-nitrobenzamide (CID 1131504) is N-[3-cyano-4-methyl-5-(piperidine-1-carbonyl)thiophen-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[3-cyano-4-methyl-5-(piperidine-1-carbonyl)thiophen-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[3-cyano-4-methyl-5-(piperidine-1-carbonyl)thiophen-2-yl]-3-nitrobenzamide is Cc1c(C(=O)N2CCCCC2)sc(NC(=O)c2cccc([N+](=O)[O-])c2)c1C#N.
What is the InChIKey of N-[3-cyano-4-methyl-5-(piperidine-1-carbonyl)thiophen-2-yl]-3-nitrobenzamide?
The InChIKey is PJDWXAUUCPVQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-12-15(11-20)18(28-16(12)19(25)22-8-3-2-4-9-22)21-17(24)13-6-5-7-14(10-13)23(26)27/h5-7,10H,2-4,8-9H2,1H3,(H,21,24).
What are the key properties of N-[3-cyano-4-methyl-5-(piperidine-1-carbonyl)thiophen-2-yl]-3-nitrobenzamide?
N-[3-cyano-4-methyl-5-(piperidine-1-carbonyl)thiophen-2-yl]-3-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]-3-nitrobenzamide is sourced from PubChem (CID 1131504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).