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

C19H17ClN6O2S — CID 155357360

IUPAC1-benzyl-N-[(3S)-8-chloro-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide
SMILESCN1C(=S)[C@@H](NC(=O)c2ncn(Cc3ccccc3)n2)COc2cc(Cl)cnc21
InChIInChI=1S/C19H17ClN6O2S/c1-25-17-15(7-13(20)8-21-17)28-10-14(19(25)29)23-18(27)16-22-11-26(24-16)9-12-5-3-2-4-6-12/h2-8,11,14H,9-10H2,1H3,(H,23,27)/t14-/m0/s1
InChIKeyODOMKLIPSASDBN-AWEZNQCLSA-N
MW428.91 g/mol
LogP2.33
Rot. Bonds4

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

1-benzyl-N-[(3S)-8-chloro-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 155357360) has the molecular formula C19H17ClN6O2S and a molecular weight of 428.91 g/mol. Its IUPAC name is 1-benzyl-N-[(3S)-8-chloro-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(3S)-8-chloro-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide
PubChem CID155357360
Molecular FormulaC19H17ClN6O2S
Molecular Weight428.91 g/mol
Exact Mass428.08
IUPAC Name1-benzyl-N-[(3S)-8-chloro-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide
SMILESCN1C(=S)[C@@H](NC(=O)c2ncn(Cc3ccccc3)n2)COc2cc(Cl)cnc21
InChIInChI=1S/C19H17ClN6O2S/c1-25-17-15(7-13(20)8-21-17)28-10-14(19(25)29)23-18(27)16-22-11-26(24-16)9-12-5-3-2-4-6-12/h2-8,11,14H,9-10H2,1H3,(H,23,27)/t14-/m0/s1
InChIKeyODOMKLIPSASDBN-AWEZNQCLSA-N
XLogP2.33
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.91
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(3S)-8-chloro-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-benzyl-N-[(3S)-8-chloro-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide (CID 155357360) is 1-benzyl-N-[(3S)-8-chloro-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(3S)-8-chloro-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[(3S)-8-chloro-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide is CN1C(=S)[C@@H](NC(=O)c2ncn(Cc3ccccc3)n2)COc2cc(Cl)cnc21.
What is the InChIKey of 1-benzyl-N-[(3S)-8-chloro-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is ODOMKLIPSASDBN-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H17ClN6O2S/c1-25-17-15(7-13(20)8-21-17)28-10-14(19(25)29)23-18(27)16-22-11-26(24-16)9-12-5-3-2-4-6-12/h2-8,11,14H,9-10H2,1H3,(H,23,27)/t14-/m0/s1.
What are the key properties of 1-benzyl-N-[(3S)-8-chloro-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide?
1-benzyl-N-[(3S)-8-chloro-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 428.91 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(3S)-8-chloro-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 155357360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).