1-[[1-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]piperidin-2-yl]methyl]-3-phenylurea

C23H28N4O2S — CID 78860486

IUPAC1-[[1-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]piperidin-2-yl]methyl]-3-phenylurea
SMILESO=C(NCC1CCCCN1CC(=O)N1CCSc2ccccc21)Nc1ccccc1
InChIInChI=1S/C23H28N4O2S/c28-22(27-14-15-30-21-12-5-4-11-20(21)27)17-26-13-7-6-10-19(26)16-24-23(29)25-18-8-2-1-3-9-18/h1-5,8-9,11-12,19H,6-7,10,13-17H2,(H2,24,25,29)
InChIKeyCWTXCTFKUNJZGV-UHFFFAOYSA-N
MW424.57 g/mol
LogP3.80
Rot. Bonds5

About 1-[[1-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]piperidin-2-yl]methyl]-3-phenylurea

1-[[1-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]piperidin-2-yl]methyl]-3-phenylurea (PubChem CID 78860486) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is 1-[[1-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]piperidin-2-yl]methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[[1-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]piperidin-2-yl]methyl]-3-phenylurea
PubChem CID78860486
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Name1-[[1-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]piperidin-2-yl]methyl]-3-phenylurea
SMILESO=C(NCC1CCCCN1CC(=O)N1CCSc2ccccc21)Nc1ccccc1
InChIInChI=1S/C23H28N4O2S/c28-22(27-14-15-30-21-12-5-4-11-20(21)27)17-26-13-7-6-10-19(26)16-24-23(29)25-18-8-2-1-3-9-18/h1-5,8-9,11-12,19H,6-7,10,13-17H2,(H2,24,25,29)
InChIKeyCWTXCTFKUNJZGV-UHFFFAOYSA-N
XLogP3.80
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[1-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]piperidin-2-yl]methyl]-3-phenylurea with MolForge

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Related Compounds

2-[2-(aminomethyl)piperidin-1-yl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone;hydrochloride
CID 119916227
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 62732356
N-[(1-benzylpiperidin-2-yl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
CID 56564928
N-(cyclohexylmethyl)-2-[2-[(phenylcarbamoylamino)methyl]piperidin-1-yl]acetamide
CID 55626345
3-[2-[(phenylcarbamoylamino)methyl]piperidin-1-yl]propanoic acid
CID 119123950
2-[2-[(phenylcarbamoylamino)methyl]piperidin-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 71897626
N-(5-chloro-2-fluorophenyl)-2-[2-[(phenylcarbamoylamino)methyl]piperidin-1-yl]acetamide
CID 55626041
1-[[1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-2-yl]methyl]-3-phenylurea
CID 55601118
1-[[1-[(2-amino-1,3-thiazol-5-yl)methyl]piperidin-2-yl]methyl]-3-phenylurea
CID 120902751
N-methyl-N-[(2-methylphenyl)methyl]-2-[2-[(phenylcarbamoylamino)methyl]piperidin-1-yl]acetamide
CID 78860482
N-(3-methylsulfonylphenyl)-2-[2-[(phenylcarbamoylamino)methyl]piperidin-1-yl]acetamide
CID 42956011
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2-[2-[(phenylcarbamoylamino)methyl]piperidin-1-yl]acetamide
CID 55601037

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]piperidin-2-yl]methyl]-3-phenylurea?
The IUPAC name of 1-[[1-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]piperidin-2-yl]methyl]-3-phenylurea (CID 78860486) is 1-[[1-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]piperidin-2-yl]methyl]-3-phenylurea.
What is the SMILES notation for 1-[[1-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]piperidin-2-yl]methyl]-3-phenylurea?
The canonical SMILES for 1-[[1-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]piperidin-2-yl]methyl]-3-phenylurea is O=C(NCC1CCCCN1CC(=O)N1CCSc2ccccc21)Nc1ccccc1.
What is the InChIKey of 1-[[1-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]piperidin-2-yl]methyl]-3-phenylurea?
The InChIKey is CWTXCTFKUNJZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c28-22(27-14-15-30-21-12-5-4-11-20(21)27)17-26-13-7-6-10-19(26)16-24-23(29)25-18-8-2-1-3-9-18/h1-5,8-9,11-12,19H,6-7,10,13-17H2,(H2,24,25,29).
What are the key properties of 1-[[1-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]piperidin-2-yl]methyl]-3-phenylurea?
1-[[1-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]piperidin-2-yl]methyl]-3-phenylurea has a molecular weight of 424.57 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]piperidin-2-yl]methyl]-3-phenylurea is sourced from PubChem (CID 78860486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).