N-cyclopropyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(thiophen-3-ylmethyl)acetamide

C18H18N2O2S2 — CID 52513379

IUPACN-cyclopropyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(thiophen-3-ylmethyl)acetamide
SMILESO=C1Nc2ccccc2S[C@H]1CC(=O)N(Cc1ccsc1)C1CC1
InChIInChI=1S/C18H18N2O2S2/c21-17(20(13-5-6-13)10-12-7-8-23-11-12)9-16-18(22)19-14-3-1-2-4-15(14)24-16/h1-4,7-8,11,13,16H,5-6,9-10H2,(H,19,22)/t16-/m0/s1
InChIKeyLYOMJUAYMWXOSU-INIZCTEOSA-N
MW358.49 g/mol
LogP3.74
Rot. Bonds5

About N-cyclopropyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(thiophen-3-ylmethyl)acetamide

N-cyclopropyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(thiophen-3-ylmethyl)acetamide (PubChem CID 52513379) has the molecular formula C18H18N2O2S2 and a molecular weight of 358.49 g/mol. Its IUPAC name is N-cyclopropyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(thiophen-3-ylmethyl)acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(thiophen-3-ylmethyl)acetamide
PubChem CID52513379
Molecular FormulaC18H18N2O2S2
Molecular Weight358.49 g/mol
Exact Mass358.08
IUPAC NameN-cyclopropyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(thiophen-3-ylmethyl)acetamide
SMILESO=C1Nc2ccccc2S[C@H]1CC(=O)N(Cc1ccsc1)C1CC1
InChIInChI=1S/C18H18N2O2S2/c21-17(20(13-5-6-13)10-12-7-8-23-11-12)9-16-18(22)19-14-3-1-2-4-15(14)24-16/h1-4,7-8,11,13,16H,5-6,9-10H2,(H,19,22)/t16-/m0/s1
InChIKeyLYOMJUAYMWXOSU-INIZCTEOSA-N
XLogP3.74
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-N-ethyl-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 46087527
N-(2-amino-2-oxoethyl)-N-cyclopentyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 95580312
2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 693708
N-methyl-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 9437479
N-cyclopropyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9165627
2-methyl-3-[methyl-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]propanoic acid
CID 119228643
N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 51181536
3-[[methyl-[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]methyl]benzamide
CID 96998479
N-[(2-chlorophenyl)methyl]-N-methyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 27774120
N-[(1R,2R)-2-methylcyclohexyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 7329319
N-[(1R,2S)-2-methylcyclohexyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 7329320
N-[(3,4-dichlorophenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-propan-2-ylacetamide
CID 55991186

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(thiophen-3-ylmethyl)acetamide?
The IUPAC name of N-cyclopropyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(thiophen-3-ylmethyl)acetamide (CID 52513379) is N-cyclopropyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(thiophen-3-ylmethyl)acetamide.
What is the SMILES notation for N-cyclopropyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(thiophen-3-ylmethyl)acetamide?
The canonical SMILES for N-cyclopropyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(thiophen-3-ylmethyl)acetamide is O=C1Nc2ccccc2S[C@H]1CC(=O)N(Cc1ccsc1)C1CC1.
What is the InChIKey of N-cyclopropyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(thiophen-3-ylmethyl)acetamide?
The InChIKey is LYOMJUAYMWXOSU-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18N2O2S2/c21-17(20(13-5-6-13)10-12-7-8-23-11-12)9-16-18(22)19-14-3-1-2-4-15(14)24-16/h1-4,7-8,11,13,16H,5-6,9-10H2,(H,19,22)/t16-/m0/s1.
What are the key properties of N-cyclopropyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(thiophen-3-ylmethyl)acetamide?
N-cyclopropyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(thiophen-3-ylmethyl)acetamide has a molecular weight of 358.49 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(thiophen-3-ylmethyl)acetamide is sourced from PubChem (CID 52513379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).