[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate

C18H22N2O4S — CID 3227668

IUPAC[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESCC(OC(=O)CC1Sc2ccccc2NC1=O)C(=O)NC1CCCC1
InChIInChI=1S/C18H22N2O4S/c1-11(17(22)19-12-6-2-3-7-12)24-16(21)10-15-18(23)20-13-8-4-5-9-14(13)25-15/h4-5,8-9,11-12,15H,2-3,6-7,10H2,1H3,(H,19,22)(H,20,23)
InChIKeyGQRLEQSJZNQVPL-UHFFFAOYSA-N
MW362.45 g/mol
LogP2.48
Rot. Bonds5

About [1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate

[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (PubChem CID 3227668) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is [1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.

Molecular Properties

Compound Name[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
PubChem CID3227668
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESCC(OC(=O)CC1Sc2ccccc2NC1=O)C(=O)NC1CCCC1
InChIInChI=1S/C18H22N2O4S/c1-11(17(22)19-12-6-2-3-7-12)24-16(21)10-15-18(23)20-13-8-4-5-9-14(13)25-15/h4-5,8-9,11-12,15H,2-3,6-7,10H2,1H3,(H,19,22)(H,20,23)
InChIKeyGQRLEQSJZNQVPL-UHFFFAOYSA-N
XLogP2.48
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-(3-oxo-3,4-dihydro-2h-1,4-benzothiazin-2-yl)acetate
CID 2778792
(3-Oxo-3,4-dihydro-2H-benzo[1,4]thiazin-2-yl)-acetic acid 1-[(tetrahydro-furan-2-ylmethyl)-carbamoyl]-propyl ester
CID 648790
(2-Oxo-2-phenothiazin-10-ylethyl) 2-acetamidoacetate
CID 2371061
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 25162872
2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetic acid [1-[(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)amino]-1-oxopropan-2-yl] ester
CID 2999112
(3-Oxo-3,4-dihydro-2H-benzo[1,4]thiazin-2-yl)-acetic acid 1-cyclopentylcarbamoyl-3-methyl-butyl ester
CID 24792507
(3-Oxo-3,4-dihydro-2H-benzo[1,4]thiazin-2-yl)-acetic acid benzylcarbamoyl-methyl ester
CID 24982804
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 42898975
N-cyclopentyl-2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetamide
CID 2912988
N-2-methoxyethyl[(S)-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetamide
CID 2229757
N-(3-methoxypropyl)-2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetamide
CID 5200082
[1-(cyclopentylamino)-1-oxobutan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 6487436

Frequently Asked Questions

What is the IUPAC name of [1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The IUPAC name of [1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (CID 3227668) is [1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.
What is the SMILES notation for [1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The canonical SMILES for [1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is CC(OC(=O)CC1Sc2ccccc2NC1=O)C(=O)NC1CCCC1.
What is the InChIKey of [1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The InChIKey is GQRLEQSJZNQVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-11(17(22)19-12-6-2-3-7-12)24-16(21)10-15-18(23)20-13-8-4-5-9-14(13)25-15/h4-5,8-9,11-12,15H,2-3,6-7,10H2,1H3,(H,19,22)(H,20,23).
What are the key properties of [1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate has a molecular weight of 362.45 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is sourced from PubChem (CID 3227668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).