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

C21H27N3O2S — CID 95216514

IUPAC(3S)-3-[4-[1-(3-phenylpropyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@H](n2cc(C3=CCN(CCCc4ccccc4)CC3)cn2)C1
InChIInChI=1S/C21H27N3O2S/c25-27(26)14-10-21(17-27)24-16-20(15-22-24)19-8-12-23(13-9-19)11-4-7-18-5-2-1-3-6-18/h1-3,5-6,8,15-16,21H,4,7,9-14,17H2/t21-/m0/s1
InChIKeyICTANZGXTJWSTO-NRFANRHFSA-N
MW385.53 g/mol
LogP2.96
Rot. Bonds6

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

(3S)-3-[4-[1-(3-phenylpropyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]thiolane 1,1-dioxide (PubChem CID 95216514) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is (3S)-3-[4-[1-(3-phenylpropyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-[4-[1-(3-phenylpropyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]thiolane 1,1-dioxide
PubChem CID95216514
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Name(3S)-3-[4-[1-(3-phenylpropyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@H](n2cc(C3=CCN(CCCc4ccccc4)CC3)cn2)C1
InChIInChI=1S/C21H27N3O2S/c25-27(26)14-10-21(17-27)24-16-20(15-22-24)19-8-12-23(13-9-19)11-4-7-18-5-2-1-3-6-18/h1-3,5-6,8,15-16,21H,4,7,9-14,17H2/t21-/m0/s1
InChIKeyICTANZGXTJWSTO-NRFANRHFSA-N
XLogP2.96
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[1-(3-phenylpropyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]thiolane 1,1-dioxide?
The IUPAC name of (3S)-3-[4-[1-(3-phenylpropyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]thiolane 1,1-dioxide (CID 95216514) is (3S)-3-[4-[1-(3-phenylpropyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for (3S)-3-[4-[1-(3-phenylpropyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for (3S)-3-[4-[1-(3-phenylpropyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]thiolane 1,1-dioxide is O=S1(=O)CC[C@H](n2cc(C3=CCN(CCCc4ccccc4)CC3)cn2)C1.
What is the InChIKey of (3S)-3-[4-[1-(3-phenylpropyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]thiolane 1,1-dioxide?
The InChIKey is ICTANZGXTJWSTO-NRFANRHFSA-N. The full InChI is InChI=1S/C21H27N3O2S/c25-27(26)14-10-21(17-27)24-16-20(15-22-24)19-8-12-23(13-9-19)11-4-7-18-5-2-1-3-6-18/h1-3,5-6,8,15-16,21H,4,7,9-14,17H2/t21-/m0/s1.
What are the key properties of (3S)-3-[4-[1-(3-phenylpropyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]thiolane 1,1-dioxide?
(3S)-3-[4-[1-(3-phenylpropyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]thiolane 1,1-dioxide has a molecular weight of 385.53 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[1-(3-phenylpropyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 95216514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).