N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide

C20H29N3O2S — CID 92696595

IUPACN-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
SMILESCC[C@H]1CCCCN1CCCNC(=O)C[C@@H]1Sc2ccccc2NC1=O
InChIInChI=1S/C20H29N3O2S/c1-2-15-8-5-6-12-23(15)13-7-11-21-19(24)14-18-20(25)22-16-9-3-4-10-17(16)26-18/h3-4,9-10,15,18H,2,5-8,11-14H2,1H3,(H,21,24)(H,22,25)/t15-,18-/m0/s1
InChIKeyZGDHEOYRFAQULK-YJBOKZPZSA-N
MW375.54 g/mol
LogP3.26
Rot. Bonds7

About N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide

N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide (PubChem CID 92696595) has the molecular formula C20H29N3O2S and a molecular weight of 375.54 g/mol. Its IUPAC name is N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
PubChem CID92696595
Molecular FormulaC20H29N3O2S
Molecular Weight375.54 g/mol
Exact Mass375.20
IUPAC NameN-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
SMILESCC[C@H]1CCCCN1CCCNC(=O)C[C@@H]1Sc2ccccc2NC1=O
InChIInChI=1S/C20H29N3O2S/c1-2-15-8-5-6-12-23(15)13-7-11-21-19(24)14-18-20(25)22-16-9-3-4-10-17(16)26-18/h3-4,9-10,15,18H,2,5-8,11-14H2,1H3,(H,21,24)(H,22,25)/t15-,18-/m0/s1
InChIKeyZGDHEOYRFAQULK-YJBOKZPZSA-N
XLogP3.26
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
The IUPAC name of N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide (CID 92696595) is N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide.
What is the SMILES notation for N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
The canonical SMILES for N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide is CC[C@H]1CCCCN1CCCNC(=O)C[C@@H]1Sc2ccccc2NC1=O.
What is the InChIKey of N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
The InChIKey is ZGDHEOYRFAQULK-YJBOKZPZSA-N. The full InChI is InChI=1S/C20H29N3O2S/c1-2-15-8-5-6-12-23(15)13-7-11-21-19(24)14-18-20(25)22-16-9-3-4-10-17(16)26-18/h3-4,9-10,15,18H,2,5-8,11-14H2,1H3,(H,21,24)(H,22,25)/t15-,18-/m0/s1.
What are the key properties of N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide has a molecular weight of 375.54 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide is sourced from PubChem (CID 92696595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).