2-benzylsulfanyl-5-[(3S,4S)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-1H-pyrimidin-6-one

C18H21N3O4S — CID 72882145

IUPAC2-benzylsulfanyl-5-[(3S,4S)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-1H-pyrimidin-6-one
SMILESC[C@]1(O)CCN(C(=O)c2cnc(SCc3ccccc3)[nH]c2=O)C[C@@H]1O
InChIInChI=1S/C18H21N3O4S/c1-18(25)7-8-21(10-14(18)22)16(24)13-9-19-17(20-15(13)23)26-11-12-5-3-2-4-6-12/h2-6,9,14,22,25H,7-8,10-11H2,1H3,(H,19,20,23)/t14-,18-/m0/s1
InChIKeyPNJIZFQPLPHUBO-KSSFIOAISA-N
MW375.45 g/mol
LogP1.02
Rot. Bonds4

About 2-benzylsulfanyl-5-[(3S,4S)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-1H-pyrimidin-6-one

2-benzylsulfanyl-5-[(3S,4S)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-1H-pyrimidin-6-one (PubChem CID 72882145) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-[(3S,4S)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-benzylsulfanyl-5-[(3S,4S)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-1H-pyrimidin-6-one
PubChem CID72882145
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name2-benzylsulfanyl-5-[(3S,4S)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-1H-pyrimidin-6-one
SMILESC[C@]1(O)CCN(C(=O)c2cnc(SCc3ccccc3)[nH]c2=O)C[C@@H]1O
InChIInChI=1S/C18H21N3O4S/c1-18(25)7-8-21(10-14(18)22)16(24)13-9-19-17(20-15(13)23)26-11-12-5-3-2-4-6-12/h2-6,9,14,22,25H,7-8,10-11H2,1H3,(H,19,20,23)/t14-,18-/m0/s1
InChIKeyPNJIZFQPLPHUBO-KSSFIOAISA-N
XLogP1.02
TPSA106.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-benzylsulfanyl-5-[(3S,4S)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3R,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-3H-quinazolin-4-one
CID 137248565
4-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-6-ethyl-1H-pyridin-2-one
CID 72890012
1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 133133150
1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 72904741
[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
CID 133112076
1-[6-oxo-2-(phenylsulfanylmethyl)-1H-pyrimidine-5-carbonyl]piperidine-3-carbonitrile
CID 72912094
5-[4-(1-hydroxy-3-phenylpropyl)piperidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 70756218
2H-benzotriazol-5-yl-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone
CID 72925092
6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone
CID 72850528
(3-chloro-1H-indol-2-yl)-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone
CID 72929030
(3R,4S)-1-benzyl-4-methylpiperidine-3,4-diol
CID 69059860
(5-chloro-2-fluorophenyl)-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone
CID 72912955

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-[(3S,4S)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-benzylsulfanyl-5-[(3S,4S)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-1H-pyrimidin-6-one (CID 72882145) is 2-benzylsulfanyl-5-[(3S,4S)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-benzylsulfanyl-5-[(3S,4S)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-benzylsulfanyl-5-[(3S,4S)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-1H-pyrimidin-6-one is C[C@]1(O)CCN(C(=O)c2cnc(SCc3ccccc3)[nH]c2=O)C[C@@H]1O.
What is the InChIKey of 2-benzylsulfanyl-5-[(3S,4S)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-1H-pyrimidin-6-one?
The InChIKey is PNJIZFQPLPHUBO-KSSFIOAISA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-18(25)7-8-21(10-14(18)22)16(24)13-9-19-17(20-15(13)23)26-11-12-5-3-2-4-6-12/h2-6,9,14,22,25H,7-8,10-11H2,1H3,(H,19,20,23)/t14-,18-/m0/s1.
What are the key properties of 2-benzylsulfanyl-5-[(3S,4S)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-1H-pyrimidin-6-one?
2-benzylsulfanyl-5-[(3S,4S)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-1H-pyrimidin-6-one has a molecular weight of 375.45 g/mol, XLogP of 1.02, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-[(3S,4S)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 72882145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).