(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[2-[(R)-phenylsulfinyl]ethyl]piperidine

C18H26N4OS — CID 95346703

IUPAC(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[2-[(R)-phenylsulfinyl]ethyl]piperidine
SMILESCc1nc(C)n(C[C@H]2CCCN(CC[S@@](=O)c3ccccc3)C2)n1
InChIInChI=1S/C18H26N4OS/c1-15-19-16(2)22(20-15)14-17-7-6-10-21(13-17)11-12-24(23)18-8-4-3-5-9-18/h3-5,8-9,17H,6-7,10-14H2,1-2H3/t17-,24+/m0/s1
InChIKeyMABKCJPSFHNOLT-BXKMTCNYSA-N
MW346.50 g/mol
LogP2.41
Rot. Bonds6

About (3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[2-[(R)-phenylsulfinyl]ethyl]piperidine

(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[2-[(R)-phenylsulfinyl]ethyl]piperidine (PubChem CID 95346703) has the molecular formula C18H26N4OS and a molecular weight of 346.50 g/mol. Its IUPAC name is (3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[2-[(R)-phenylsulfinyl]ethyl]piperidine.

Molecular Properties

Compound Name(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[2-[(R)-phenylsulfinyl]ethyl]piperidine
PubChem CID95346703
Molecular FormulaC18H26N4OS
Molecular Weight346.50 g/mol
Exact Mass346.18
IUPAC Name(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[2-[(R)-phenylsulfinyl]ethyl]piperidine
SMILESCc1nc(C)n(C[C@H]2CCCN(CC[S@@](=O)c3ccccc3)C2)n1
InChIInChI=1S/C18H26N4OS/c1-15-19-16(2)22(20-15)14-17-7-6-10-21(13-17)11-12-24(23)18-8-4-3-5-9-18/h3-5,8-9,17H,6-7,10-14H2,1-2H3/t17-,24+/m0/s1
InChIKeyMABKCJPSFHNOLT-BXKMTCNYSA-N
XLogP2.41
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[2-[(R)-phenylsulfinyl]ethyl]piperidine with MolForge

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Launch Full Analysis

Related Compounds

(3S)-1-(cyclohexylmethyl)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine
CID 95332981
2-[[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]pyridine
CID 95317619
(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]piperidine
CID 95345552
4-[2-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]ethoxy]benzonitrile
CID 95345982
N-cyclopentyl-3-[(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]propanamide
CID 95346735
(3S)-3-(5-methyl-1H-pyrazol-3-yl)-1-[2-[(S)-phenylsulfinyl]ethyl]piperidine
CID 98785277
N-(2,5-dimethylpyrazol-3-yl)-2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]acetamide
CID 95331668
5-[[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
CID 95334783
2-[[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]-5-methylimidazo[1,2-a]pyridine
CID 95345632
1-[2-(benzenesulfinyl)ethyl]azepane;hydrochloride
CID 3053263
(3R)-1-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl]-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine
CID 124626750
(3R)-1-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methyl]-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine
CID 124732711

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[2-[(R)-phenylsulfinyl]ethyl]piperidine?
The IUPAC name of (3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[2-[(R)-phenylsulfinyl]ethyl]piperidine (CID 95346703) is (3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[2-[(R)-phenylsulfinyl]ethyl]piperidine.
What is the SMILES notation for (3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[2-[(R)-phenylsulfinyl]ethyl]piperidine?
The canonical SMILES for (3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[2-[(R)-phenylsulfinyl]ethyl]piperidine is Cc1nc(C)n(C[C@H]2CCCN(CC[S@@](=O)c3ccccc3)C2)n1.
What is the InChIKey of (3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[2-[(R)-phenylsulfinyl]ethyl]piperidine?
The InChIKey is MABKCJPSFHNOLT-BXKMTCNYSA-N. The full InChI is InChI=1S/C18H26N4OS/c1-15-19-16(2)22(20-15)14-17-7-6-10-21(13-17)11-12-24(23)18-8-4-3-5-9-18/h3-5,8-9,17H,6-7,10-14H2,1-2H3/t17-,24+/m0/s1.
What are the key properties of (3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[2-[(R)-phenylsulfinyl]ethyl]piperidine?
(3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[2-[(R)-phenylsulfinyl]ethyl]piperidine has a molecular weight of 346.50 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-[2-[(R)-phenylsulfinyl]ethyl]piperidine is sourced from PubChem (CID 95346703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).