(3S)-N-ethyl-3-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidine-1-carboxamide

C16H28N6OS — CID 31224969

IUPAC(3S)-N-ethyl-3-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidine-1-carboxamide
SMILESCCNC(=O)N1CCC[C@H](Cn2cc(CN3CCSCC3)nn2)C1
InChIInChI=1S/C16H28N6OS/c1-2-17-16(23)21-5-3-4-14(10-21)11-22-13-15(18-19-22)12-20-6-8-24-9-7-20/h13-14H,2-12H2,1H3,(H,17,23)/t14-/m0/s1
InChIKeyLRIQKPMXRXSHIX-AWEZNQCLSA-N
MW352.51 g/mol
LogP1.27
Rot. Bonds5

About (3S)-N-ethyl-3-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidine-1-carboxamide

(3S)-N-ethyl-3-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidine-1-carboxamide (PubChem CID 31224969) has the molecular formula C16H28N6OS and a molecular weight of 352.51 g/mol. Its IUPAC name is (3S)-N-ethyl-3-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-ethyl-3-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidine-1-carboxamide
PubChem CID31224969
Molecular FormulaC16H28N6OS
Molecular Weight352.51 g/mol
Exact Mass352.20
IUPAC Name(3S)-N-ethyl-3-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidine-1-carboxamide
SMILESCCNC(=O)N1CCC[C@H](Cn2cc(CN3CCSCC3)nn2)C1
InChIInChI=1S/C16H28N6OS/c1-2-17-16(23)21-5-3-4-14(10-21)11-22-13-15(18-19-22)12-20-6-8-24-9-7-20/h13-14H,2-12H2,1H3,(H,17,23)/t14-/m0/s1
InChIKeyLRIQKPMXRXSHIX-AWEZNQCLSA-N
XLogP1.27
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.51
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-[(3,3-difluoropiperidin-1-yl)methyl]triazol-1-yl]methyl]-N-ethylpiperidine-1-carboxamide
CID 45189124
1-[(3R)-3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]ethanone
CID 129495083
(2R)-2-amino-1-[4-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]propan-1-one
CID 31134660
N-cyclohexyl-3-[[4-[(3-oxopiperazin-1-yl)methyl]triazol-1-yl]methyl]piperidine-1-carboxamide
CID 45238233
[1-[[1-(thian-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methylurea
CID 45242717
[(3S)-3-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-cycloheptylmethanone
CID 95047345
tert-butyl 3-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidine-1-carboxylate
CID 121208608
1-[(3S)-3-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]ethanone
CID 129495741
2-[1-[[(3S)-1-(thian-4-yl)piperidin-3-yl]methyl]triazol-4-yl]ethanol
CID 29257050
[3-[(4-propyltriazol-1-yl)methyl]piperidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 46995945
1-ethylsulfonyl-4-[[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]methyl]piperidine
CID 28767502
(2-ethylpyrimidin-5-yl)-[3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]methanone
CID 46986027

Frequently Asked Questions

What is the IUPAC name of (3S)-N-ethyl-3-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidine-1-carboxamide?
The IUPAC name of (3S)-N-ethyl-3-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidine-1-carboxamide (CID 31224969) is (3S)-N-ethyl-3-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidine-1-carboxamide.
What is the SMILES notation for (3S)-N-ethyl-3-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidine-1-carboxamide?
The canonical SMILES for (3S)-N-ethyl-3-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidine-1-carboxamide is CCNC(=O)N1CCC[C@H](Cn2cc(CN3CCSCC3)nn2)C1.
What is the InChIKey of (3S)-N-ethyl-3-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidine-1-carboxamide?
The InChIKey is LRIQKPMXRXSHIX-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H28N6OS/c1-2-17-16(23)21-5-3-4-14(10-21)11-22-13-15(18-19-22)12-20-6-8-24-9-7-20/h13-14H,2-12H2,1H3,(H,17,23)/t14-/m0/s1.
What are the key properties of (3S)-N-ethyl-3-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidine-1-carboxamide?
(3S)-N-ethyl-3-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidine-1-carboxamide has a molecular weight of 352.51 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-ethyl-3-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidine-1-carboxamide is sourced from PubChem (CID 31224969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).