N-[3-[[acetyl(methyl)amino]methyl]phenyl]-2-sulfanylidene-1H-pyridine-3-carboxamide

C16H17N3O2S — CID 38582791

IUPACN-[3-[[acetyl(methyl)amino]methyl]phenyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCC(=O)N(C)Cc1cccc(NC(=O)c2ccc[nH]c2=S)c1
InChIInChI=1S/C16H17N3O2S/c1-11(20)19(2)10-12-5-3-6-13(9-12)18-15(21)14-7-4-8-17-16(14)22/h3-9H,10H2,1-2H3,(H,17,22)(H,18,21)
InChIKeySFMQOMDWJZLTRV-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.97
Rot. Bonds4

About N-[3-[[acetyl(methyl)amino]methyl]phenyl]-2-sulfanylidene-1H-pyridine-3-carboxamide

N-[3-[[acetyl(methyl)amino]methyl]phenyl]-2-sulfanylidene-1H-pyridine-3-carboxamide (PubChem CID 38582791) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is N-[3-[[acetyl(methyl)amino]methyl]phenyl]-2-sulfanylidene-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[acetyl(methyl)amino]methyl]phenyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
PubChem CID38582791
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC NameN-[3-[[acetyl(methyl)amino]methyl]phenyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCC(=O)N(C)Cc1cccc(NC(=O)c2ccc[nH]c2=S)c1
InChIInChI=1S/C16H17N3O2S/c1-11(20)19(2)10-12-5-3-6-13(9-12)18-15(21)14-7-4-8-17-16(14)22/h3-9H,10H2,1-2H3,(H,17,22)(H,18,21)
InChIKeySFMQOMDWJZLTRV-UHFFFAOYSA-N
XLogP2.97
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[acetyl(methyl)amino]methyl]phenyl]-3,5-dimethoxy-4-methylbenzamide
CID 38585679
N-[3-[[acetyl(methyl)amino]methyl]phenyl]-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide
CID 33230329
N-[3-[[acetyl(methyl)amino]methyl]phenyl]-4-methylsulfonylbenzamide
CID 38585176
N-[3-[[acetyl(methyl)amino]methyl]phenyl]-3-bromopropanamide
CID 113385188
N-(3-benzyl-4-methoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 18206628
2-hydroxyethyl N-[3-[[acetyl(methyl)amino]methyl]phenyl]carbamate
CID 79345177
N-[3-[[acetyl(methyl)amino]methyl]phenyl]-3-aminobutanamide
CID 54924609
N-[3-[[acetyl(methyl)amino]methyl]phenyl]-2-bromo-3-methylbutanamide
CID 43699889
5-[3-[[acetyl(methyl)amino]methyl]anilino]-5-oxopentanoic acid
CID 60941960
N-[[3-(cyclohexanecarbonylamino)phenyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 71884647
N-(4-tert-butylphenyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 23151044
N-[3-[[acetyl(methyl)amino]methyl]phenyl]-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 38584131

Frequently Asked Questions

What is the IUPAC name of N-[3-[[acetyl(methyl)amino]methyl]phenyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The IUPAC name of N-[3-[[acetyl(methyl)amino]methyl]phenyl]-2-sulfanylidene-1H-pyridine-3-carboxamide (CID 38582791) is N-[3-[[acetyl(methyl)amino]methyl]phenyl]-2-sulfanylidene-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[[acetyl(methyl)amino]methyl]phenyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[3-[[acetyl(methyl)amino]methyl]phenyl]-2-sulfanylidene-1H-pyridine-3-carboxamide is CC(=O)N(C)Cc1cccc(NC(=O)c2ccc[nH]c2=S)c1.
What is the InChIKey of N-[3-[[acetyl(methyl)amino]methyl]phenyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The InChIKey is SFMQOMDWJZLTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-11(20)19(2)10-12-5-3-6-13(9-12)18-15(21)14-7-4-8-17-16(14)22/h3-9H,10H2,1-2H3,(H,17,22)(H,18,21).
What are the key properties of N-[3-[[acetyl(methyl)amino]methyl]phenyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
N-[3-[[acetyl(methyl)amino]methyl]phenyl]-2-sulfanylidene-1H-pyridine-3-carboxamide has a molecular weight of 315.40 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[acetyl(methyl)amino]methyl]phenyl]-2-sulfanylidene-1H-pyridine-3-carboxamide is sourced from PubChem (CID 38582791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).