(2S)-1-[(2R)-2-ethylpiperidin-1-yl]-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

C24H35N5OS — CID 41084119

IUPAC(2S)-1-[(2R)-2-ethylpiperidin-1-yl]-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCC[C@@H]1CCCCN1C(=O)[C@H](C)Sc1nnc(CN2CCCCC2)n1-c1ccccc1
InChIInChI=1S/C24H35N5OS/c1-3-20-12-8-11-17-28(20)23(30)19(2)31-24-26-25-22(18-27-15-9-5-10-16-27)29(24)21-13-6-4-7-14-21/h4,6-7,13-14,19-20H,3,5,8-12,15-18H2,1-2H3/t19-,20+/m0/s1
InChIKeyXHXPPOJXYYACHC-VQTJNVASSA-N
MW441.65 g/mol
LogP4.52
Rot. Bonds7

About (2S)-1-[(2R)-2-ethylpiperidin-1-yl]-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

(2S)-1-[(2R)-2-ethylpiperidin-1-yl]-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (PubChem CID 41084119) has the molecular formula C24H35N5OS and a molecular weight of 441.65 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-ethylpiperidin-1-yl]-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-ethylpiperidin-1-yl]-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
PubChem CID41084119
Molecular FormulaC24H35N5OS
Molecular Weight441.65 g/mol
Exact Mass441.26
IUPAC Name(2S)-1-[(2R)-2-ethylpiperidin-1-yl]-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCC[C@@H]1CCCCN1C(=O)[C@H](C)Sc1nnc(CN2CCCCC2)n1-c1ccccc1
InChIInChI=1S/C24H35N5OS/c1-3-20-12-8-11-17-28(20)23(30)19(2)31-24-26-25-22(18-27-15-9-5-10-16-27)29(24)21-13-6-4-7-14-21/h4,6-7,13-14,19-20H,3,5,8-12,15-18H2,1-2H3/t19-,20+/m0/s1
InChIKeyXHXPPOJXYYACHC-VQTJNVASSA-N
XLogP4.52
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.65
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[(2R)-2-ethylpiperidin-1-yl]-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-[[4-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 9263915
(2S)-1-(2,3-dihydroindol-1-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 29384568
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-ethylpiperidin-1-yl)propan-1-one
CID 78762737
N-[4-[2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide
CID 112777437
(2R)-N-(4-chloro-2-fluorophenyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 25414895
(2R)-N-cyclopropyl-2-phenyl-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 92536705
(2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylpropan-1-one
CID 93250399
(2S)-1-(1H-indol-3-yl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 40798431
1-(2-ethylpiperidin-1-yl)-2-(2-fluorophenyl)sulfanylpropan-1-one
CID 112778414
(2R)-N-[(4-methoxyphenyl)methyl]-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40799659
(2R)-N-(5-chloro-2-pyridinyl)-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40797211
(2R)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 30826050

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-ethylpiperidin-1-yl]-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The IUPAC name of (2S)-1-[(2R)-2-ethylpiperidin-1-yl]-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (CID 41084119) is (2S)-1-[(2R)-2-ethylpiperidin-1-yl]-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2S)-1-[(2R)-2-ethylpiperidin-1-yl]-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2S)-1-[(2R)-2-ethylpiperidin-1-yl]-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is CC[C@@H]1CCCCN1C(=O)[C@H](C)Sc1nnc(CN2CCCCC2)n1-c1ccccc1.
What is the InChIKey of (2S)-1-[(2R)-2-ethylpiperidin-1-yl]-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The InChIKey is XHXPPOJXYYACHC-VQTJNVASSA-N. The full InChI is InChI=1S/C24H35N5OS/c1-3-20-12-8-11-17-28(20)23(30)19(2)31-24-26-25-22(18-27-15-9-5-10-16-27)29(24)21-13-6-4-7-14-21/h4,6-7,13-14,19-20H,3,5,8-12,15-18H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-ethylpiperidin-1-yl]-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
(2S)-1-[(2R)-2-ethylpiperidin-1-yl]-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one has a molecular weight of 441.65 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-ethylpiperidin-1-yl]-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 41084119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).