(2S)-2-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one

C19H21N3O3S — CID 9181848

IUPAC(2S)-2-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2ccccc2O[C@H]1CC(=O)N1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C19H21N3O3S/c23-18(11-17-19(24)20-15-3-1-2-4-16(15)25-17)22-8-6-21(7-9-22)12-14-5-10-26-13-14/h1-5,10,13,17H,6-9,11-12H2,(H,20,24)/t17-/m0/s1
InChIKeyFCMNGENKQSQQNR-KRWDZBQOSA-N
MW371.46 g/mol
LogP2.18
Rot. Bonds4

About (2S)-2-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one

(2S)-2-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 9181848) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is (2S)-2-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2S)-2-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
PubChem CID9181848
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name(2S)-2-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2ccccc2O[C@H]1CC(=O)N1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C19H21N3O3S/c23-18(11-17-19(24)20-15-3-1-2-4-16(15)25-17)22-8-6-21(7-9-22)12-14-5-10-26-13-14/h1-5,10,13,17H,6-9,11-12H2,(H,20,24)/t17-/m0/s1
InChIKeyFCMNGENKQSQQNR-KRWDZBQOSA-N
XLogP2.18
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

2-[2-[4-(3-bromophenyl)piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one
CID 139005515
2-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one;hydrochloride
CID 120810258
2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 8546401
(2R)-2-[2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one
CID 9183407
methyl (2S)-4-[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]thiomorpholine-2-carboxylate
CID 9272612
(2R)-2-[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one
CID 9474930
N-(4-methylpiperazin-1-yl)-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9205859
N-(4-methylpiperazin-1-yl)-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9205856
3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-dihydroindol-2-one
CID 110694625
(6R)-6-methyl-4-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]morpholine-2-carboxylic acid
CID 120536257
N-[3-(morpholin-4-ylmethyl)phenyl]-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 75768927
2-(3-methylazetidin-3-yl)oxy-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 102611807

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2S)-2-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one (CID 9181848) is (2S)-2-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2S)-2-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2S)-2-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one is O=C1Nc2ccccc2O[C@H]1CC(=O)N1CCN(Cc2ccsc2)CC1.
What is the InChIKey of (2S)-2-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is FCMNGENKQSQQNR-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21N3O3S/c23-18(11-17-19(24)20-15-3-1-2-4-16(15)25-17)22-8-6-21(7-9-22)12-14-5-10-26-13-14/h1-5,10,13,17H,6-9,11-12H2,(H,20,24)/t17-/m0/s1.
What are the key properties of (2S)-2-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one?
(2S)-2-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 371.46 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 9181848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).