(2S)-2-methylsulfanyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide

C15H23N5O2S — CID 95329290

IUPAC(2S)-2-methylsulfanyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide
SMILESCS[C@@H](C)C(=O)NCCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C15H23N5O2S/c1-12(23-2)14(22)16-7-4-13(21)19-8-10-20(11-9-19)15-17-5-3-6-18-15/h3,5-6,12H,4,7-11H2,1-2H3,(H,16,22)/t12-/m0/s1
InChIKeyKODQKWDOMBXDNI-LBPRGKRZSA-N
MW337.45 g/mol
LogP0.38
Rot. Bonds6

About (2S)-2-methylsulfanyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide

(2S)-2-methylsulfanyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide (PubChem CID 95329290) has the molecular formula C15H23N5O2S and a molecular weight of 337.45 g/mol. Its IUPAC name is (2S)-2-methylsulfanyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide.

Molecular Properties

Compound Name(2S)-2-methylsulfanyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide
PubChem CID95329290
Molecular FormulaC15H23N5O2S
Molecular Weight337.45 g/mol
Exact Mass337.16
IUPAC Name(2S)-2-methylsulfanyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide
SMILESCS[C@@H](C)C(=O)NCCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C15H23N5O2S/c1-12(23-2)14(22)16-7-4-13(21)19-8-10-20(11-9-19)15-17-5-3-6-18-15/h3,5-6,12H,4,7-11H2,1-2H3,(H,16,22)/t12-/m0/s1
InChIKeyKODQKWDOMBXDNI-LBPRGKRZSA-N
XLogP0.38
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-3-(methylamino)-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide;dihydrochloride
CID 119873276
2-methyl-1-(2-methylpropyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111179658
1,2-dimethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110927945
3-(4-propan-2-ylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030431
methyl 4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate
CID 110756099
tert-butyl N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]carbamate
CID 51217256
2-ethyl-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]butanamide
CID 112994682
2-methyl-N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]butanamide
CID 51100747
2-[2-[di(propan-2-yl)amino]ethyl]-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111246989
2-(propylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 60671666
1-(2-cyclopentylsulfanylphenyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
CID 51134481
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111400982

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methylsulfanyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide?
The IUPAC name of (2S)-2-methylsulfanyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide (CID 95329290) is (2S)-2-methylsulfanyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide.
What is the SMILES notation for (2S)-2-methylsulfanyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide?
The canonical SMILES for (2S)-2-methylsulfanyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide is CS[C@@H](C)C(=O)NCCC(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of (2S)-2-methylsulfanyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide?
The InChIKey is KODQKWDOMBXDNI-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H23N5O2S/c1-12(23-2)14(22)16-7-4-13(21)19-8-10-20(11-9-19)15-17-5-3-6-18-15/h3,5-6,12H,4,7-11H2,1-2H3,(H,16,22)/t12-/m0/s1.
What are the key properties of (2S)-2-methylsulfanyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide?
(2S)-2-methylsulfanyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide has a molecular weight of 337.45 g/mol, XLogP of 0.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methylsulfanyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide is sourced from PubChem (CID 95329290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).