6-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one

C16H17N5O2S — CID 129398211

IUPAC6-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(C(=O)N3CCCC[C@H]3c3ncn[nH]3)cc2N1
InChIInChI=1S/C16H17N5O2S/c22-14-8-24-13-5-4-10(7-11(13)19-14)16(23)21-6-2-1-3-12(21)15-17-9-18-20-15/h4-5,7,9,12H,1-3,6,8H2,(H,19,22)(H,17,18,20)/t12-/m0/s1
InChIKeyRROPZKDIYXYUON-LBPRGKRZSA-N
MW343.41 g/mol
LogP2.22
Rot. Bonds2

About 6-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one

6-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one (PubChem CID 129398211) has the molecular formula C16H17N5O2S and a molecular weight of 343.41 g/mol. Its IUPAC name is 6-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one
PubChem CID129398211
Molecular FormulaC16H17N5O2S
Molecular Weight343.41 g/mol
Exact Mass343.11
IUPAC Name6-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(C(=O)N3CCCC[C@H]3c3ncn[nH]3)cc2N1
InChIInChI=1S/C16H17N5O2S/c22-14-8-24-13-5-4-10(7-11(13)19-14)16(23)21-6-2-1-3-12(21)15-17-9-18-20-15/h4-5,7,9,12H,1-3,6,8H2,(H,19,22)(H,17,18,20)/t12-/m0/s1
InChIKeyRROPZKDIYXYUON-LBPRGKRZSA-N
XLogP2.22
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one with MolForge

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Related Compounds

1,3-benzodioxol-5-yl-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 128991531
3-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]benzonitrile
CID 129397847
1-[4-[2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]phenyl]ethanone
CID 84594447
[3-(hydroxymethyl)phenyl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 129351286
6-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzothiazin-3-one
CID 61411079
[4-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 129397844
6-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one
CID 38390238
6-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one
CID 42408045
1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperidine-4-carboxamide
CID 110764904
6-(4-cyclohexylpiperazine-1-carbonyl)-4H-1,4-benzothiazin-3-one
CID 167804187
7-[(2S)-2-methylpiperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 32747081
7-[(2S)-2-phenylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 30218780

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one (CID 129398211) is 6-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one is O=C1CSc2ccc(C(=O)N3CCCC[C@H]3c3ncn[nH]3)cc2N1.
What is the InChIKey of 6-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is RROPZKDIYXYUON-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17N5O2S/c22-14-8-24-13-5-4-10(7-11(13)19-14)16(23)21-6-2-1-3-12(21)15-17-9-18-20-15/h4-5,7,9,12H,1-3,6,8H2,(H,19,22)(H,17,18,20)/t12-/m0/s1.
What are the key properties of 6-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one?
6-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 343.41 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 129398211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).