N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanamide

C13H22N2O3S2 — CID 103800672

IUPACN-[2-(3-hydroxypropylsulfanyl)ethyl]-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanamide
SMILESCc1csc(=O)n1CCCC(=O)NCCSCCCO
InChIInChI=1S/C13H22N2O3S2/c1-11-10-20-13(18)15(11)6-2-4-12(17)14-5-9-19-8-3-7-16/h10,16H,2-9H2,1H3,(H,14,17)
InChIKeyKRJSCKOXTHKXGH-UHFFFAOYSA-N
MW318.46 g/mol
LogP1.23
Rot. Bonds10

About N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanamide

N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanamide (PubChem CID 103800672) has the molecular formula C13H22N2O3S2 and a molecular weight of 318.46 g/mol. Its IUPAC name is N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanamide.

Molecular Properties

Compound NameN-[2-(3-hydroxypropylsulfanyl)ethyl]-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanamide
PubChem CID103800672
Molecular FormulaC13H22N2O3S2
Molecular Weight318.46 g/mol
Exact Mass318.11
IUPAC NameN-[2-(3-hydroxypropylsulfanyl)ethyl]-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanamide
SMILESCc1csc(=O)n1CCCC(=O)NCCSCCCO
InChIInChI=1S/C13H22N2O3S2/c1-11-10-20-13(18)15(11)6-2-4-12(17)14-5-9-19-8-3-7-16/h10,16H,2-9H2,1H3,(H,14,17)
InChIKeyKRJSCKOXTHKXGH-UHFFFAOYSA-N
XLogP1.23
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxyethyl)-3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanamide
CID 110879152
3-(4-hydroxybutyl)-4-methyl-1,3-thiazol-2-one
CID 43509713
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanamide
CID 114751204
4-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoylamino]butanoic acid
CID 119352737
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanamide
CID 115362655
3-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-(2-phenylsulfanylethyl)propanamide
CID 27164511
N-[(2R)-1-hydroxypropan-2-yl]-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanamide
CID 79027328
2-[[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]methyl]pentanoic acid
CID 65219440
3-methyl-4-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]butanoic acid
CID 81064889
N-[(1-hydroxycyclohexyl)methyl]-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanamide
CID 65114101
N-[(2-hydroxycyclohexyl)methyl]-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanamide
CID 64913009
(2R)-2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]-4-methylsulfanylbutanoic acid
CID 104906174

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanamide?
The IUPAC name of N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanamide (CID 103800672) is N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanamide.
What is the SMILES notation for N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanamide?
The canonical SMILES for N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanamide is Cc1csc(=O)n1CCCC(=O)NCCSCCCO.
What is the InChIKey of N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanamide?
The InChIKey is KRJSCKOXTHKXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S2/c1-11-10-20-13(18)15(11)6-2-4-12(17)14-5-9-19-8-3-7-16/h10,16H,2-9H2,1H3,(H,14,17).
What are the key properties of N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanamide?
N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanamide has a molecular weight of 318.46 g/mol, XLogP of 1.23, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanamide is sourced from PubChem (CID 103800672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).