N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide

C20H26N4OS — CID 47057135

IUPACN-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCCN1CCN(Cc2ccc(CNC(=O)c3ccc[nH]c3=S)cc2)CC1
InChIInChI=1S/C20H26N4OS/c1-2-23-10-12-24(13-11-23)15-17-7-5-16(6-8-17)14-22-19(25)18-4-3-9-21-20(18)26/h3-9H,2,10-15H2,1H3,(H,21,26)(H,22,25)
InChIKeyZMSPDHSPRSTGOV-UHFFFAOYSA-N
MW370.52 g/mol
LogP2.81
Rot. Bonds6

About N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide

N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide (PubChem CID 47057135) has the molecular formula C20H26N4OS and a molecular weight of 370.52 g/mol. Its IUPAC name is N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
PubChem CID47057135
Molecular FormulaC20H26N4OS
Molecular Weight370.52 g/mol
Exact Mass370.18
IUPAC NameN-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCCN1CCN(Cc2ccc(CNC(=O)c3ccc[nH]c3=S)cc2)CC1
InChIInChI=1S/C20H26N4OS/c1-2-23-10-12-24(13-11-23)15-17-7-5-16(6-8-17)14-22-19(25)18-4-3-9-21-20(18)26/h3-9H,2,10-15H2,1H3,(H,21,26)(H,22,25)
InChIKeyZMSPDHSPRSTGOV-UHFFFAOYSA-N
XLogP2.81
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methoxy-5-methylbenzamide
CID 55746600
3-amino-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]benzamide;trihydrochloride
CID 119901627
5-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-N,2-N,6-trimethylpyridine-2,5-dicarboxamide
CID 86891532
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 18167775
N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-oxo-1H-pyridine-3-carboxamide
CID 49266569
N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(methylamino)-5-nitrobenzamide
CID 55839436
(2-sulfanylidene-1H-pyridin-3-yl)-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone
CID 37358891
N-[2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-3-fluorobenzamide
CID 78900100
2-[(2,5-dioxoimidazolidin-1-yl)methyl]-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]benzamide
CID 56555313
N-[[4-(diethylaminomethyl)phenyl]methyl]-2-oxo-1H-pyridine-3-carboxamide
CID 31610697
2-[(4-methoxybenzoyl)amino]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 17418127
N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1,2,3,4-tetrahydroquinoline-5-carboxamide
CID 120983080

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The IUPAC name of N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide (CID 47057135) is N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide is CCN1CCN(Cc2ccc(CNC(=O)c3ccc[nH]c3=S)cc2)CC1.
What is the InChIKey of N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The InChIKey is ZMSPDHSPRSTGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4OS/c1-2-23-10-12-24(13-11-23)15-17-7-5-16(6-8-17)14-22-19(25)18-4-3-9-21-20(18)26/h3-9H,2,10-15H2,1H3,(H,21,26)(H,22,25).
What are the key properties of N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide has a molecular weight of 370.52 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide is sourced from PubChem (CID 47057135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).