N-[4-[[(2R)-oxolane-2-carbonyl]amino]phenyl]-2-sulfanylidene-1H-pyridine-3-carboxamide

C17H17N3O3S — CID 37395388

IUPACN-[4-[[(2R)-oxolane-2-carbonyl]amino]phenyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESO=C(Nc1ccc(NC(=O)[C@H]2CCCO2)cc1)c1ccc[nH]c1=S
InChIInChI=1S/C17H17N3O3S/c21-15(13-3-1-9-18-17(13)24)19-11-5-7-12(8-6-11)20-16(22)14-4-2-10-23-14/h1,3,5-9,14H,2,4,10H2,(H,18,24)(H,19,21)(H,20,22)/t14-/m1/s1
InChIKeyCPAYBTGRLWNVBR-CQSZACIVSA-N
MW343.41 g/mol
LogP3.11
Rot. Bonds4

About N-[4-[[(2R)-oxolane-2-carbonyl]amino]phenyl]-2-sulfanylidene-1H-pyridine-3-carboxamide

N-[4-[[(2R)-oxolane-2-carbonyl]amino]phenyl]-2-sulfanylidene-1H-pyridine-3-carboxamide (PubChem CID 37395388) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is N-[4-[[(2R)-oxolane-2-carbonyl]amino]phenyl]-2-sulfanylidene-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[(2R)-oxolane-2-carbonyl]amino]phenyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
PubChem CID37395388
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC NameN-[4-[[(2R)-oxolane-2-carbonyl]amino]phenyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESO=C(Nc1ccc(NC(=O)[C@H]2CCCO2)cc1)c1ccc[nH]c1=S
InChIInChI=1S/C17H17N3O3S/c21-15(13-3-1-9-18-17(13)24)19-11-5-7-12(8-6-11)20-16(22)14-4-2-10-23-14/h1,3,5-9,14H,2,4,10H2,(H,18,24)(H,19,21)(H,20,22)/t14-/m1/s1
InChIKeyCPAYBTGRLWNVBR-CQSZACIVSA-N
XLogP3.11
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[4-[(2-iodobenzoyl)amino]phenyl]oxolane-2-carboxamide
CID 37396701
(2R)-N-[2-(phenylcarbamoyl)phenyl]oxolane-2-carboxamide
CID 7347410
(2R)-N-[4-[(2,3-dimethylbenzoyl)amino]phenyl]oxolane-2-carboxamide
CID 37396628
(2R)-N-[2-[(4-methoxyphenyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 1250184
N-phenyloxolane-2-carboxamide
CID 3453643
N-(4-anilinophenyl)oxolane-2-carboxamide
CID 4690010
N-(4-benzoylphenyl)oxolane-2-carboxamide
CID 11839657
N-(4-tert-butylphenyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 23151044
(2S)-N-[4-[(2,4-dimethoxybenzoyl)amino]phenyl]oxolane-2-carboxamide
CID 51936894
(2S)-N-[4-[(3-fluorobenzoyl)amino]phenyl]oxolane-2-carboxamide
CID 37396645
(2S)-N-[3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]oxolane-2-carboxamide
CID 7027817
N-[4-(oxolane-2-carbonylamino)phenyl]piperidine-3-carboxamide
CID 119282784

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2R)-oxolane-2-carbonyl]amino]phenyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The IUPAC name of N-[4-[[(2R)-oxolane-2-carbonyl]amino]phenyl]-2-sulfanylidene-1H-pyridine-3-carboxamide (CID 37395388) is N-[4-[[(2R)-oxolane-2-carbonyl]amino]phenyl]-2-sulfanylidene-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[[(2R)-oxolane-2-carbonyl]amino]phenyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[4-[[(2R)-oxolane-2-carbonyl]amino]phenyl]-2-sulfanylidene-1H-pyridine-3-carboxamide is O=C(Nc1ccc(NC(=O)[C@H]2CCCO2)cc1)c1ccc[nH]c1=S.
What is the InChIKey of N-[4-[[(2R)-oxolane-2-carbonyl]amino]phenyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The InChIKey is CPAYBTGRLWNVBR-CQSZACIVSA-N. The full InChI is InChI=1S/C17H17N3O3S/c21-15(13-3-1-9-18-17(13)24)19-11-5-7-12(8-6-11)20-16(22)14-4-2-10-23-14/h1,3,5-9,14H,2,4,10H2,(H,18,24)(H,19,21)(H,20,22)/t14-/m1/s1.
What are the key properties of N-[4-[[(2R)-oxolane-2-carbonyl]amino]phenyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
N-[4-[[(2R)-oxolane-2-carbonyl]amino]phenyl]-2-sulfanylidene-1H-pyridine-3-carboxamide has a molecular weight of 343.41 g/mol, XLogP of 3.11, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2R)-oxolane-2-carbonyl]amino]phenyl]-2-sulfanylidene-1H-pyridine-3-carboxamide is sourced from PubChem (CID 37395388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).