(3S)-4-[(5-methylfuran-2-yl)methyl]-3-[2-oxo-2-[3-(1,3-thiazol-2-yl)azetidin-1-yl]ethyl]piperazin-2-one

C18H22N4O3S — CID 125176564

IUPAC(3S)-4-[(5-methylfuran-2-yl)methyl]-3-[2-oxo-2-[3-(1,3-thiazol-2-yl)azetidin-1-yl]ethyl]piperazin-2-one
SMILESCc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N2CC(c3nccs3)C2)o1
InChIInChI=1S/C18H22N4O3S/c1-12-2-3-14(25-12)11-21-6-4-19-17(24)15(21)8-16(23)22-9-13(10-22)18-20-5-7-26-18/h2-3,5,7,13,15H,4,6,8-11H2,1H3,(H,19,24)/t15-/m0/s1
InChIKeyQJYDACLJPWTFSS-HNNXBMFYSA-N
MW374.47 g/mol
LogP1.36
Rot. Bonds5

About (3S)-4-[(5-methylfuran-2-yl)methyl]-3-[2-oxo-2-[3-(1,3-thiazol-2-yl)azetidin-1-yl]ethyl]piperazin-2-one

(3S)-4-[(5-methylfuran-2-yl)methyl]-3-[2-oxo-2-[3-(1,3-thiazol-2-yl)azetidin-1-yl]ethyl]piperazin-2-one (PubChem CID 125176564) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is (3S)-4-[(5-methylfuran-2-yl)methyl]-3-[2-oxo-2-[3-(1,3-thiazol-2-yl)azetidin-1-yl]ethyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-4-[(5-methylfuran-2-yl)methyl]-3-[2-oxo-2-[3-(1,3-thiazol-2-yl)azetidin-1-yl]ethyl]piperazin-2-one
PubChem CID125176564
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name(3S)-4-[(5-methylfuran-2-yl)methyl]-3-[2-oxo-2-[3-(1,3-thiazol-2-yl)azetidin-1-yl]ethyl]piperazin-2-one
SMILESCc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N2CC(c3nccs3)C2)o1
InChIInChI=1S/C18H22N4O3S/c1-12-2-3-14(25-12)11-21-6-4-19-17(24)15(21)8-16(23)22-9-13(10-22)18-20-5-7-26-18/h2-3,5,7,13,15H,4,6,8-11H2,1H3,(H,19,24)/t15-/m0/s1
InChIKeyQJYDACLJPWTFSS-HNNXBMFYSA-N
XLogP1.36
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-4-[(5-methylfuran-2-yl)methyl]-3-[2-oxo-2-[3-(1,3-thiazol-2-yl)azetidin-1-yl]ethyl]piperazin-2-one with MolForge

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Related Compounds

3-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-[(5-methylfuran-2-yl)methyl]piperazin-2-one
CID 45190532
4-[(5-methylfuran-2-yl)methyl]-3-[2-oxo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]piperazin-2-one
CID 157013730
(3S)-4-[(5-methylfuran-2-yl)methyl]-3-[2-oxo-2-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethyl]piperazin-2-one
CID 97433851
(3S)-3-[2-(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-oxoethyl]-4-[(5-methylfuran-2-yl)methyl]piperazin-2-one
CID 125159069
3-[2-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-4-[(5-methylfuran-2-yl)methyl]piperazin-2-one
CID 119061653
N-methyl-2-[1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
CID 45185862
2-[(2S)-1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl]-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]acetamide
CID 124754979
N-methyl-2-[(2S)-1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl]-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 26321929
4-[(4-methylphenyl)methyl]-3-[2-oxo-2-(3-pyridin-4-ylazetidin-1-yl)ethyl]piperazin-2-one
CID 119069940
2-[1-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-oxopiperazin-2-yl]acetic acid
CID 65070911
2-[(2R)-1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl]-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]acetamide
CID 95718993
4-[(2-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one
CID 45201951

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(5-methylfuran-2-yl)methyl]-3-[2-oxo-2-[3-(1,3-thiazol-2-yl)azetidin-1-yl]ethyl]piperazin-2-one?
The IUPAC name of (3S)-4-[(5-methylfuran-2-yl)methyl]-3-[2-oxo-2-[3-(1,3-thiazol-2-yl)azetidin-1-yl]ethyl]piperazin-2-one (CID 125176564) is (3S)-4-[(5-methylfuran-2-yl)methyl]-3-[2-oxo-2-[3-(1,3-thiazol-2-yl)azetidin-1-yl]ethyl]piperazin-2-one.
What is the SMILES notation for (3S)-4-[(5-methylfuran-2-yl)methyl]-3-[2-oxo-2-[3-(1,3-thiazol-2-yl)azetidin-1-yl]ethyl]piperazin-2-one?
The canonical SMILES for (3S)-4-[(5-methylfuran-2-yl)methyl]-3-[2-oxo-2-[3-(1,3-thiazol-2-yl)azetidin-1-yl]ethyl]piperazin-2-one is Cc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N2CC(c3nccs3)C2)o1.
What is the InChIKey of (3S)-4-[(5-methylfuran-2-yl)methyl]-3-[2-oxo-2-[3-(1,3-thiazol-2-yl)azetidin-1-yl]ethyl]piperazin-2-one?
The InChIKey is QJYDACLJPWTFSS-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-12-2-3-14(25-12)11-21-6-4-19-17(24)15(21)8-16(23)22-9-13(10-22)18-20-5-7-26-18/h2-3,5,7,13,15H,4,6,8-11H2,1H3,(H,19,24)/t15-/m0/s1.
What are the key properties of (3S)-4-[(5-methylfuran-2-yl)methyl]-3-[2-oxo-2-[3-(1,3-thiazol-2-yl)azetidin-1-yl]ethyl]piperazin-2-one?
(3S)-4-[(5-methylfuran-2-yl)methyl]-3-[2-oxo-2-[3-(1,3-thiazol-2-yl)azetidin-1-yl]ethyl]piperazin-2-one has a molecular weight of 374.47 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(5-methylfuran-2-yl)methyl]-3-[2-oxo-2-[3-(1,3-thiazol-2-yl)azetidin-1-yl]ethyl]piperazin-2-one is sourced from PubChem (CID 125176564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).