1-cyclopentyl-3-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]urea

C16H21N3O2S — CID 110776133

IUPAC1-cyclopentyl-3-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]urea
SMILESO=C1CSc2ccc(CCNC(=O)NC3CCCC3)cc2N1
InChIInChI=1S/C16H21N3O2S/c20-15-10-22-14-6-5-11(9-13(14)19-15)7-8-17-16(21)18-12-3-1-2-4-12/h5-6,9,12H,1-4,7-8,10H2,(H,19,20)(H2,17,18,21)
InChIKeyAWHVAOQOLVAPFQ-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.52
Rot. Bonds4

About 1-cyclopentyl-3-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]urea

1-cyclopentyl-3-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]urea (PubChem CID 110776133) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-cyclopentyl-3-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]urea.

Molecular Properties

Compound Name1-cyclopentyl-3-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]urea
PubChem CID110776133
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name1-cyclopentyl-3-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]urea
SMILESO=C1CSc2ccc(CCNC(=O)NC3CCCC3)cc2N1
InChIInChI=1S/C16H21N3O2S/c20-15-10-22-14-6-5-11(9-13(14)19-15)7-8-17-16(21)18-12-3-1-2-4-12/h5-6,9,12H,1-4,7-8,10H2,(H,19,20)(H2,17,18,21)
InChIKeyAWHVAOQOLVAPFQ-UHFFFAOYSA-N
XLogP2.52
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]cyclopentanecarboxamide
CID 110790797
6-[2-(cyclopropylamino)ethyl]-4H-1,4-benzothiazin-3-one
CID 82480367
2,2-dimethyl-N-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]propanamide
CID 110790796
2-(2-methylphenyl)-N-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]acetamide
CID 110790833
3-methyl-N-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]benzamide
CID 110790803
6-[2-(sulfanylmethylamino)ethyl]-4H-1,4-benzothiazin-3-one
CID 115228287
1-amino-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea
CID 115192676
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
N-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]methanesulfonamide
CID 110790838
N-cyclopentyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]butanamide
CID 46276291
N-cyclooctyl-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]butanamide
CID 20911788

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]urea?
The IUPAC name of 1-cyclopentyl-3-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]urea (CID 110776133) is 1-cyclopentyl-3-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]urea.
What is the SMILES notation for 1-cyclopentyl-3-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]urea?
The canonical SMILES for 1-cyclopentyl-3-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]urea is O=C1CSc2ccc(CCNC(=O)NC3CCCC3)cc2N1.
What is the InChIKey of 1-cyclopentyl-3-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]urea?
The InChIKey is AWHVAOQOLVAPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c20-15-10-22-14-6-5-11(9-13(14)19-15)7-8-17-16(21)18-12-3-1-2-4-12/h5-6,9,12H,1-4,7-8,10H2,(H,19,20)(H2,17,18,21).
What are the key properties of 1-cyclopentyl-3-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]urea?
1-cyclopentyl-3-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]urea has a molecular weight of 319.43 g/mol, XLogP of 2.52, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]urea is sourced from PubChem (CID 110776133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).