tert-butyl N-[(3S,4S)-4-(4-thiophen-2-yltriazol-1-yl)piperidin-3-yl]carbamate

C16H23N5O2S — CID 46192904

IUPACtert-butyl N-[(3S,4S)-4-(4-thiophen-2-yltriazol-1-yl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CNCC[C@@H]1n1cc(-c2cccs2)nn1
InChIInChI=1S/C16H23N5O2S/c1-16(2,3)23-15(22)18-11-9-17-7-6-13(11)21-10-12(19-20-21)14-5-4-8-24-14/h4-5,8,10-11,13,17H,6-7,9H2,1-3H3,(H,18,22)/t11-,13-/m0/s1
InChIKeyHYQQELADUUEPRY-AAEUAGOBSA-N
MW349.46 g/mol
LogP2.43
Rot. Bonds3

About tert-butyl N-[(3S,4S)-4-(4-thiophen-2-yltriazol-1-yl)piperidin-3-yl]carbamate

tert-butyl N-[(3S,4S)-4-(4-thiophen-2-yltriazol-1-yl)piperidin-3-yl]carbamate (PubChem CID 46192904) has the molecular formula C16H23N5O2S and a molecular weight of 349.46 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-4-(4-thiophen-2-yltriazol-1-yl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-4-(4-thiophen-2-yltriazol-1-yl)piperidin-3-yl]carbamate
PubChem CID46192904
Molecular FormulaC16H23N5O2S
Molecular Weight349.46 g/mol
Exact Mass349.16
IUPAC Nametert-butyl N-[(3S,4S)-4-(4-thiophen-2-yltriazol-1-yl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CNCC[C@@H]1n1cc(-c2cccs2)nn1
InChIInChI=1S/C16H23N5O2S/c1-16(2,3)23-15(22)18-11-9-17-7-6-13(11)21-10-12(19-20-21)14-5-4-8-24-14/h4-5,8,10-11,13,17H,6-7,9H2,1-3H3,(H,18,22)/t11-,13-/m0/s1
InChIKeyHYQQELADUUEPRY-AAEUAGOBSA-N
XLogP2.43
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[4-(1,3-dioxoisoindol-2-yl)piperidin-3-yl]carbamate
CID 131732939
tert-butyl N-[(3R,4S)-4-hydroxypiperidin-3-yl]carbamate
CID 118178604
tert-butyl N-[(4S)-4-hydroxypiperidin-3-yl]carbamate
CID 118297090
tert-butyl N-[(3R,4S)-3-hydroxypiperidin-4-yl]carbamate;carbamic acid
CID 69182337
tert-butyl N-(4-hydroxypiperidin-3-yl)carbamate;oxalic acid
CID 138108864
[(3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]carbamic acid
CID 69017541
tert-butyl N-[4-(4-fluorophenyl)piperidin-3-yl]carbamate
CID 122360424
tert-butyl N-(4-aminopiperidin-3-yl)carbamate;hydrochloride
CID 155892811
benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
CID 86648783
tert-butyl N-[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 24728871
tert-butyl N-(5-fluoroazepan-4-yl)carbamate
CID 86680071
tert-butyl N-[1-(6-thiophen-2-ylpyrimidin-4-yl)piperidin-3-yl]carbamate
CID 126849919

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-4-(4-thiophen-2-yltriazol-1-yl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-4-(4-thiophen-2-yltriazol-1-yl)piperidin-3-yl]carbamate (CID 46192904) is tert-butyl N-[(3S,4S)-4-(4-thiophen-2-yltriazol-1-yl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-4-(4-thiophen-2-yltriazol-1-yl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-4-(4-thiophen-2-yltriazol-1-yl)piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CNCC[C@@H]1n1cc(-c2cccs2)nn1.
What is the InChIKey of tert-butyl N-[(3S,4S)-4-(4-thiophen-2-yltriazol-1-yl)piperidin-3-yl]carbamate?
The InChIKey is HYQQELADUUEPRY-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H23N5O2S/c1-16(2,3)23-15(22)18-11-9-17-7-6-13(11)21-10-12(19-20-21)14-5-4-8-24-14/h4-5,8,10-11,13,17H,6-7,9H2,1-3H3,(H,18,22)/t11-,13-/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-4-(4-thiophen-2-yltriazol-1-yl)piperidin-3-yl]carbamate?
tert-butyl N-[(3S,4S)-4-(4-thiophen-2-yltriazol-1-yl)piperidin-3-yl]carbamate has a molecular weight of 349.46 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-4-(4-thiophen-2-yltriazol-1-yl)piperidin-3-yl]carbamate is sourced from PubChem (CID 46192904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).