(3S)-3-methyl-3-[4-[1-(pyrimidin-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]thiolane 1,1-dioxide

C18H23N5O2S — CID 95126539

IUPAC(3S)-3-methyl-3-[4-[1-(pyrimidin-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]thiolane 1,1-dioxide
SMILESC[C@]1(n2cc(C3=CCN(Cc4ncccn4)CC3)cn2)CCS(=O)(=O)C1
InChIInChI=1S/C18H23N5O2S/c1-18(5-10-26(24,25)14-18)23-12-16(11-21-23)15-3-8-22(9-4-15)13-17-19-6-2-7-20-17/h2-3,6-7,11-12H,4-5,8-10,13-14H2,1H3/t18-/m0/s1
InChIKeyPJJLBYNDEPISNB-SFHVURJKSA-N
MW373.48 g/mol
LogP1.50
Rot. Bonds4

About (3S)-3-methyl-3-[4-[1-(pyrimidin-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]thiolane 1,1-dioxide

(3S)-3-methyl-3-[4-[1-(pyrimidin-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]thiolane 1,1-dioxide (PubChem CID 95126539) has the molecular formula C18H23N5O2S and a molecular weight of 373.48 g/mol. Its IUPAC name is (3S)-3-methyl-3-[4-[1-(pyrimidin-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-methyl-3-[4-[1-(pyrimidin-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]thiolane 1,1-dioxide
PubChem CID95126539
Molecular FormulaC18H23N5O2S
Molecular Weight373.48 g/mol
Exact Mass373.16
IUPAC Name(3S)-3-methyl-3-[4-[1-(pyrimidin-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]thiolane 1,1-dioxide
SMILESC[C@]1(n2cc(C3=CCN(Cc4ncccn4)CC3)cn2)CCS(=O)(=O)C1
InChIInChI=1S/C18H23N5O2S/c1-18(5-10-26(24,25)14-18)23-12-16(11-21-23)15-3-8-22(9-4-15)13-17-19-6-2-7-20-17/h2-3,6-7,11-12H,4-5,8-10,13-14H2,1H3/t18-/m0/s1
InChIKeyPJJLBYNDEPISNB-SFHVURJKSA-N
XLogP1.50
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-3-[4-[1-(pyrimidin-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]thiolane 1,1-dioxide?
The IUPAC name of (3S)-3-methyl-3-[4-[1-(pyrimidin-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]thiolane 1,1-dioxide (CID 95126539) is (3S)-3-methyl-3-[4-[1-(pyrimidin-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for (3S)-3-methyl-3-[4-[1-(pyrimidin-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for (3S)-3-methyl-3-[4-[1-(pyrimidin-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]thiolane 1,1-dioxide is C[C@]1(n2cc(C3=CCN(Cc4ncccn4)CC3)cn2)CCS(=O)(=O)C1.
What is the InChIKey of (3S)-3-methyl-3-[4-[1-(pyrimidin-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]thiolane 1,1-dioxide?
The InChIKey is PJJLBYNDEPISNB-SFHVURJKSA-N. The full InChI is InChI=1S/C18H23N5O2S/c1-18(5-10-26(24,25)14-18)23-12-16(11-21-23)15-3-8-22(9-4-15)13-17-19-6-2-7-20-17/h2-3,6-7,11-12H,4-5,8-10,13-14H2,1H3/t18-/m0/s1.
What are the key properties of (3S)-3-methyl-3-[4-[1-(pyrimidin-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]thiolane 1,1-dioxide?
(3S)-3-methyl-3-[4-[1-(pyrimidin-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]thiolane 1,1-dioxide has a molecular weight of 373.48 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-3-[4-[1-(pyrimidin-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 95126539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).