N-[(2-phenyloxan-3-yl)methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide

C18H20N2O2S — CID 47076950

IUPACN-[(2-phenyloxan-3-yl)methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESO=C(NCC1CCCOC1c1ccccc1)c1ccc[nH]c1=S
InChIInChI=1S/C18H20N2O2S/c21-17(15-9-4-10-19-18(15)23)20-12-14-8-5-11-22-16(14)13-6-2-1-3-7-13/h1-4,6-7,9-10,14,16H,5,8,11-12H2,(H,19,23)(H,20,21)
InChIKeyPWDNPPLZHBYXNX-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.64
Rot. Bonds4

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

N-[(2-phenyloxan-3-yl)methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide (PubChem CID 47076950) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is N-[(2-phenyloxan-3-yl)methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-phenyloxan-3-yl)methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
PubChem CID47076950
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC NameN-[(2-phenyloxan-3-yl)methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESO=C(NCC1CCCOC1c1ccccc1)c1ccc[nH]c1=S
InChIInChI=1S/C18H20N2O2S/c21-17(15-9-4-10-19-18(15)23)20-12-14-8-5-11-22-16(14)13-6-2-1-3-7-13/h1-4,6-7,9-10,14,16H,5,8,11-12H2,(H,19,23)(H,20,21)
InChIKeyPWDNPPLZHBYXNX-UHFFFAOYSA-N
XLogP3.64
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.64
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

2-oxo-N-[[(2R,3R)-2-phenyloxan-3-yl]methyl]-1H-pyridine-3-carboxamide
CID 52511157
N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 99701691
4-cyclopentyloxy-N-[(2-phenyloxan-3-yl)methyl]benzamide
CID 86843823
N-[4-[[(2R)-oxolane-2-carbonyl]amino]phenyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 37395388
4-methyl-6-oxo-N-[[(2S,3R)-2-phenyloxolan-3-yl]methyl]-1H-pyridine-3-carboxamide
CID 129002182
3-amino-N-[(2-phenyloxan-3-yl)methyl]cyclohexane-1-carboxamide
CID 119741497
N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 38442154
N-[(2-phenyloxan-3-yl)methyl]-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119741526
N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 37294905
1-ethylsulfonyl-N-[(2-phenyloxan-3-yl)methyl]piperidine-3-carboxamide
CID 47742934
4-chloro-N-[[(2S,3R)-2-phenyloxolan-3-yl]methyl]-1H-pyrrole-2-carboxamide
CID 129000910
1-(5-methyl-2-pyridinyl)-3-[[(2S,3S)-2-phenyloxan-3-yl]methyl]urea
CID 129398613

Frequently Asked Questions

What is the IUPAC name of N-[(2-phenyloxan-3-yl)methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The IUPAC name of N-[(2-phenyloxan-3-yl)methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide (CID 47076950) is N-[(2-phenyloxan-3-yl)methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[(2-phenyloxan-3-yl)methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[(2-phenyloxan-3-yl)methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide is O=C(NCC1CCCOC1c1ccccc1)c1ccc[nH]c1=S.
What is the InChIKey of N-[(2-phenyloxan-3-yl)methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The InChIKey is PWDNPPLZHBYXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c21-17(15-9-4-10-19-18(15)23)20-12-14-8-5-11-22-16(14)13-6-2-1-3-7-13/h1-4,6-7,9-10,14,16H,5,8,11-12H2,(H,19,23)(H,20,21).
What are the key properties of N-[(2-phenyloxan-3-yl)methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
N-[(2-phenyloxan-3-yl)methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide has a molecular weight of 328.44 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-phenyloxan-3-yl)methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide is sourced from PubChem (CID 47076950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).