2-[2-[(3S)-3-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-propan-2-yl-1,3-diazinan-4-one

C17H27N5O2S2 — CID 168679277

IUPAC2-[2-[(3S)-3-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-propan-2-yl-1,3-diazinan-4-one
SMILESCC(C)C1CC(=O)NC(SCC(=O)N2CCN(c3nccs3)[C@@H](C)C2)N1
InChIInChI=1S/C17H27N5O2S2/c1-11(2)13-8-14(23)20-16(19-13)26-10-15(24)21-5-6-22(12(3)9-21)17-18-4-7-25-17/h4,7,11-13,16,19H,5-6,8-10H2,1-3H3,(H,20,23)/t12-,13?,16?/m0/s1
InChIKeyQBGIBYIHXSSDLP-FUJMWEONSA-N
MW397.57 g/mol
LogP1.33
Rot. Bonds5

About 2-[2-[(3S)-3-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-propan-2-yl-1,3-diazinan-4-one

2-[2-[(3S)-3-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-propan-2-yl-1,3-diazinan-4-one (PubChem CID 168679277) has the molecular formula C17H27N5O2S2 and a molecular weight of 397.57 g/mol. Its IUPAC name is 2-[2-[(3S)-3-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-propan-2-yl-1,3-diazinan-4-one.

Molecular Properties

Compound Name2-[2-[(3S)-3-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-propan-2-yl-1,3-diazinan-4-one
PubChem CID168679277
Molecular FormulaC17H27N5O2S2
Molecular Weight397.57 g/mol
Exact Mass397.16
IUPAC Name2-[2-[(3S)-3-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-propan-2-yl-1,3-diazinan-4-one
SMILESCC(C)C1CC(=O)NC(SCC(=O)N2CCN(c3nccs3)[C@@H](C)C2)N1
InChIInChI=1S/C17H27N5O2S2/c1-11(2)13-8-14(23)20-16(19-13)26-10-15(24)21-5-6-22(12(3)9-21)17-18-4-7-25-17/h4,7,11-13,16,19H,5-6,8-10H2,1-3H3,(H,20,23)/t12-,13?,16?/m0/s1
InChIKeyQBGIBYIHXSSDLP-FUJMWEONSA-N
XLogP1.33
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[2-[(3S)-3-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-propan-2-yl-1,3-diazinan-4-one with MolForge

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Related Compounds

Propanamide, 3-(4-methyl-1-piperidyl)-N-(2-thiazolyl)-
CID 574554
1-Thiazol-2-yl-piperidine-4-carboxylic acid cyclohexylamide
CID 656358
N-Cyclohexyl-N-[(3-methyl-butylcarbamoyl)-methyl]-N'-thiazol-2-yl-succinamide
CID 3205668
(2R)-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-4-methyl-N-[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]pentanamide
CID 44308297
(2R)-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-4-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]pentanamide
CID 44308298
(2R)-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-4-methyl-N-[(2S)-4-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]pentanamide
CID 44308304
2-(4-Acetylamino-piperidin-1-yl)-N-thiazol-2-yl-acetamide
CID 3220976
N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 18072276
3-cyclohexyl-2-(4-methylsulfonyl-2-oxopiperazin-1-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 71579742
N-cyclopentyl-1-(1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 1448188
2-((2-oxo-2-(4-(thiazol-2-yl)piperazin-1-yl)ethyl)thio)-6-propylpyrimidin-4(3H)-one
CID 168679296
6-isopropyl-2-((2-oxo-2-(4-(thiazol-2-yl)piperazin-1-yl)ethyl)thio)pyrimidin-4(3H)-one
CID 168679298

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S)-3-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-propan-2-yl-1,3-diazinan-4-one?
The IUPAC name of 2-[2-[(3S)-3-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-propan-2-yl-1,3-diazinan-4-one (CID 168679277) is 2-[2-[(3S)-3-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-propan-2-yl-1,3-diazinan-4-one.
What is the SMILES notation for 2-[2-[(3S)-3-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-propan-2-yl-1,3-diazinan-4-one?
The canonical SMILES for 2-[2-[(3S)-3-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-propan-2-yl-1,3-diazinan-4-one is CC(C)C1CC(=O)NC(SCC(=O)N2CCN(c3nccs3)[C@@H](C)C2)N1.
What is the InChIKey of 2-[2-[(3S)-3-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-propan-2-yl-1,3-diazinan-4-one?
The InChIKey is QBGIBYIHXSSDLP-FUJMWEONSA-N. The full InChI is InChI=1S/C17H27N5O2S2/c1-11(2)13-8-14(23)20-16(19-13)26-10-15(24)21-5-6-22(12(3)9-21)17-18-4-7-25-17/h4,7,11-13,16,19H,5-6,8-10H2,1-3H3,(H,20,23)/t12-,13?,16?/m0/s1.
What are the key properties of 2-[2-[(3S)-3-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-propan-2-yl-1,3-diazinan-4-one?
2-[2-[(3S)-3-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-propan-2-yl-1,3-diazinan-4-one has a molecular weight of 397.57 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3S)-3-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-propan-2-yl-1,3-diazinan-4-one is sourced from PubChem (CID 168679277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).