(3S,4S)-4-[[1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl]amino]-1,1-dioxothiolan-3-ol

C17H29N5O3S — CID 72865284

IUPAC(3S,4S)-4-[[1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl]amino]-1,1-dioxothiolan-3-ol
SMILESCCc1cc(N2CCC(N[C@@H]3CS(=O)(=O)C[C@H]3O)CC2)nc(N(C)C)n1
InChIInChI=1S/C17H29N5O3S/c1-4-12-9-16(20-17(19-12)21(2)3)22-7-5-13(6-8-22)18-14-10-26(24,25)11-15(14)23/h9,13-15,18,23H,4-8,10-11H2,1-3H3/t14-,15-/m1/s1
InChIKeyZJKBMLNSLUDREG-HUUCEWRRSA-N
MW383.52 g/mol
LogP-0.18
Rot. Bonds5

About (3S,4S)-4-[[1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl]amino]-1,1-dioxothiolan-3-ol

(3S,4S)-4-[[1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl]amino]-1,1-dioxothiolan-3-ol (PubChem CID 72865284) has the molecular formula C17H29N5O3S and a molecular weight of 383.52 g/mol. Its IUPAC name is (3S,4S)-4-[[1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl]amino]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-[[1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl]amino]-1,1-dioxothiolan-3-ol
PubChem CID72865284
Molecular FormulaC17H29N5O3S
Molecular Weight383.52 g/mol
Exact Mass383.20
IUPAC Name(3S,4S)-4-[[1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl]amino]-1,1-dioxothiolan-3-ol
SMILESCCc1cc(N2CCC(N[C@@H]3CS(=O)(=O)C[C@H]3O)CC2)nc(N(C)C)n1
InChIInChI=1S/C17H29N5O3S/c1-4-12-9-16(20-17(19-12)21(2)3)22-7-5-13(6-8-22)18-14-10-26(24,25)11-15(14)23/h9,13-15,18,23H,4-8,10-11H2,1-3H3/t14-,15-/m1/s1
InChIKeyZJKBMLNSLUDREG-HUUCEWRRSA-N
XLogP-0.18
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S,4S)-4-[[1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl]amino]-1,1-dioxothiolan-3-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[[1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl]amino]-1,1-dioxothiolan-3-ol?
The IUPAC name of (3S,4S)-4-[[1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl]amino]-1,1-dioxothiolan-3-ol (CID 72865284) is (3S,4S)-4-[[1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl]amino]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for (3S,4S)-4-[[1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl]amino]-1,1-dioxothiolan-3-ol?
The canonical SMILES for (3S,4S)-4-[[1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl]amino]-1,1-dioxothiolan-3-ol is CCc1cc(N2CCC(N[C@@H]3CS(=O)(=O)C[C@H]3O)CC2)nc(N(C)C)n1.
What is the InChIKey of (3S,4S)-4-[[1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl]amino]-1,1-dioxothiolan-3-ol?
The InChIKey is ZJKBMLNSLUDREG-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H29N5O3S/c1-4-12-9-16(20-17(19-12)21(2)3)22-7-5-13(6-8-22)18-14-10-26(24,25)11-15(14)23/h9,13-15,18,23H,4-8,10-11H2,1-3H3/t14-,15-/m1/s1.
What are the key properties of (3S,4S)-4-[[1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl]amino]-1,1-dioxothiolan-3-ol?
(3S,4S)-4-[[1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl]amino]-1,1-dioxothiolan-3-ol has a molecular weight of 383.52 g/mol, XLogP of -0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[[1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl]amino]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 72865284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).