N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide

C20H22N4O3S — CID 17274357

IUPACN-(3-cyano-4,5-dimethylthiophen-2-yl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
SMILESCc1sc(NC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)c(C#N)c1C
InChIInChI=1S/C20H22N4O3S/c1-12-6-8-23(9-7-12)17-5-4-15(10-18(17)24(26)27)19(25)22-20-16(11-21)13(2)14(3)28-20/h4-5,10,12H,6-9H2,1-3H3,(H,22,25)
InChIKeyKRGKXQDQRQDACM-UHFFFAOYSA-N
MW398.49 g/mol
LogP4.63
Rot. Bonds4

About N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide

N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide (PubChem CID 17274357) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
PubChem CID17274357
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
SMILESCc1sc(NC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)c(C#N)c1C
InChIInChI=1S/C20H22N4O3S/c1-12-6-8-23(9-7-12)17-5-4-15(10-18(17)24(26)27)19(25)22-20-16(11-21)13(2)14(3)28-20/h4-5,10,12H,6-9H2,1-3H3,(H,22,25)
InChIKeyKRGKXQDQRQDACM-UHFFFAOYSA-N
XLogP4.63
TPSA99.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 54.63
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

N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 22779082
N-(2-cyanophenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 17274637
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2984376
N-(2,3-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4842911
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 17274373
2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 17099185
N-(3-iodo-4-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4568202
N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 2229917
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-nitrobenzamide
CID 4179547
2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]-1,3-thiazole-5-carboxamide
CID 25333334
ethyl 3-cyano-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993725
N-(2-ethyl-6-methylphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 5023929

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?
The IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide (CID 17274357) is N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide.
What is the SMILES notation for N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?
The canonical SMILES for N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide is Cc1sc(NC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)c(C#N)c1C.
What is the InChIKey of N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?
The InChIKey is KRGKXQDQRQDACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-12-6-8-23(9-7-12)17-5-4-15(10-18(17)24(26)27)19(25)22-20-16(11-21)13(2)14(3)28-20/h4-5,10,12H,6-9H2,1-3H3,(H,22,25).
What are the key properties of N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?
N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide has a molecular weight of 398.49 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide is sourced from PubChem (CID 17274357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).