3-oxo-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-4H-1,4-benzothiazine-6-carboxamide

C18H21N5O2S — CID 17457119

IUPAC3-oxo-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-4H-1,4-benzothiazine-6-carboxamide
SMILESO=C1CSc2ccc(C(=O)NCCc3nnc4n3CCCCC4)cc2N1
InChIInChI=1S/C18H21N5O2S/c24-17-11-26-14-6-5-12(10-13(14)20-17)18(25)19-8-7-16-22-21-15-4-2-1-3-9-23(15)16/h5-6,10H,1-4,7-9,11H2,(H,19,25)(H,20,24)
InChIKeyBFQCXHCMDPZRCQ-UHFFFAOYSA-N
MW371.47 g/mol
LogP2.02
Rot. Bonds4

About 3-oxo-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-4H-1,4-benzothiazine-6-carboxamide

3-oxo-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 17457119) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is 3-oxo-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name3-oxo-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-4H-1,4-benzothiazine-6-carboxamide
PubChem CID17457119
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC Name3-oxo-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-4H-1,4-benzothiazine-6-carboxamide
SMILESO=C1CSc2ccc(C(=O)NCCc3nnc4n3CCCCC4)cc2N1
InChIInChI=1S/C18H21N5O2S/c24-17-11-26-14-6-5-12(10-13(14)20-17)18(25)19-8-7-16-22-21-15-4-2-1-3-9-23(15)16/h5-6,10H,1-4,7-9,11H2,(H,19,25)(H,20,24)
InChIKeyBFQCXHCMDPZRCQ-UHFFFAOYSA-N
XLogP2.02
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-oxo-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-4H-1,4-benzothiazine-6-carboxamide with MolForge

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Related Compounds

3-fluoro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 51307453
N-[2-(cycloheptylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 119619160
N-[2-(4-fluorophenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 2712714
3-methoxy-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 47017151
N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide
CID 51114966
3-oxo-N-(2-piperazin-1-ylethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 119444793
N-[3-(2-methylpiperidin-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3504234
N-(cyclohexylmethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 2712276
N-[(1-hydroxycyclobutyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 115643288
N-(2-methoxyethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3237736
3-oxo-N-(2-pyridin-3-ylethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 36866253
N-[2-(2,4-dichlorophenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 4857980

Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 3-oxo-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-4H-1,4-benzothiazine-6-carboxamide (CID 17457119) is 3-oxo-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 3-oxo-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 3-oxo-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-4H-1,4-benzothiazine-6-carboxamide is O=C1CSc2ccc(C(=O)NCCc3nnc4n3CCCCC4)cc2N1.
What is the InChIKey of 3-oxo-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is BFQCXHCMDPZRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c24-17-11-26-14-6-5-12(10-13(14)20-17)18(25)19-8-7-16-22-21-15-4-2-1-3-9-23(15)16/h5-6,10H,1-4,7-9,11H2,(H,19,25)(H,20,24).
What are the key properties of 3-oxo-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-4H-1,4-benzothiazine-6-carboxamide?
3-oxo-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 371.47 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 17457119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).