N-[(3S)-8-chloro-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide

C19H16ClFN6O2S — CID 155357361

IUPACN-[(3S)-8-chloro-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide
SMILESCN1C(=S)[C@@H](NC(=O)c2ncn(Cc3ccccc3F)n2)COc2cc(Cl)cnc21
InChIInChI=1S/C19H16ClFN6O2S/c1-26-17-15(6-12(20)7-22-17)29-9-14(19(26)30)24-18(28)16-23-10-27(25-16)8-11-4-2-3-5-13(11)21/h2-7,10,14H,8-9H2,1H3,(H,24,28)/t14-/m0/s1
InChIKeyIDELHRHPBRGENO-AWEZNQCLSA-N
MW446.90 g/mol
LogP2.47
Rot. Bonds4

About N-[(3S)-8-chloro-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide

N-[(3S)-8-chloro-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide (PubChem CID 155357361) has the molecular formula C19H16ClFN6O2S and a molecular weight of 446.90 g/mol. Its IUPAC name is N-[(3S)-8-chloro-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-8-chloro-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide
PubChem CID155357361
Molecular FormulaC19H16ClFN6O2S
Molecular Weight446.90 g/mol
Exact Mass446.07
IUPAC NameN-[(3S)-8-chloro-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide
SMILESCN1C(=S)[C@@H](NC(=O)c2ncn(Cc3ccccc3F)n2)COc2cc(Cl)cnc21
InChIInChI=1S/C19H16ClFN6O2S/c1-26-17-15(6-12(20)7-22-17)29-9-14(19(26)30)24-18(28)16-23-10-27(25-16)8-11-4-2-3-5-13(11)21/h2-7,10,14H,8-9H2,1H3,(H,24,28)/t14-/m0/s1
InChIKeyIDELHRHPBRGENO-AWEZNQCLSA-N
XLogP2.47
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.90
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(3S)-8-chloro-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide with MolForge

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Related Compounds

Eclitasertib
CID 130298939
5-benzyl-N-[(3R)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 130314182
5-benzyl-N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 155357336
5-benzyl-N-[(3R)-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 164621412
5-benzyl-N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxamide
CID 168280453
5-benzyl-1-(5-methylpyrimidin-2-yl)-N-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 168286180
5-benzyl-N-[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 130298923
1-[(3-cyanophenyl)methyl]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 130298964
1-benzyl-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 130299339
1-[(3-cyanophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 130299350
5-benzyl-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 130313925
1-[(5-fluoro-3-pyridinyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 134266376

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-8-chloro-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(3S)-8-chloro-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide (CID 155357361) is N-[(3S)-8-chloro-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-8-chloro-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(3S)-8-chloro-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide is CN1C(=S)[C@@H](NC(=O)c2ncn(Cc3ccccc3F)n2)COc2cc(Cl)cnc21.
What is the InChIKey of N-[(3S)-8-chloro-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is IDELHRHPBRGENO-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H16ClFN6O2S/c1-26-17-15(6-12(20)7-22-17)29-9-14(19(26)30)24-18(28)16-23-10-27(25-16)8-11-4-2-3-5-13(11)21/h2-7,10,14H,8-9H2,1H3,(H,24,28)/t14-/m0/s1.
What are the key properties of N-[(3S)-8-chloro-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide?
N-[(3S)-8-chloro-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 446.90 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-8-chloro-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 155357361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).