1-[2-[(2S)-1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide

C21H31N5O5S — CID 26355822

IUPAC1-[2-[(2S)-1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCCC[C@H]2CCn2cc(C(=O)NC(C)C)nn2)c1
InChIInChI=1S/C21H31N5O5S/c1-15(2)22-21(27)18-14-25(24-23-18)12-10-16-7-5-6-11-26(16)32(28,29)20-13-17(30-3)8-9-19(20)31-4/h8-9,13-16H,5-7,10-12H2,1-4H3,(H,22,27)/t16-/m0/s1
InChIKeyCMOTZVVSWJXCBS-INIZCTEOSA-N
MW465.58 g/mol
LogP2.07
Rot. Bonds9

About 1-[2-[(2S)-1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide

1-[2-[(2S)-1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide (PubChem CID 26355822) has the molecular formula C21H31N5O5S and a molecular weight of 465.58 g/mol. Its IUPAC name is 1-[2-[(2S)-1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S)-1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
PubChem CID26355822
Molecular FormulaC21H31N5O5S
Molecular Weight465.58 g/mol
Exact Mass465.20
IUPAC Name1-[2-[(2S)-1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCCC[C@H]2CCn2cc(C(=O)NC(C)C)nn2)c1
InChIInChI=1S/C21H31N5O5S/c1-15(2)22-21(27)18-14-25(24-23-18)12-10-16-7-5-6-11-26(16)32(28,29)20-13-17(30-3)8-9-19(20)31-4/h8-9,13-16H,5-7,10-12H2,1-4H3,(H,22,27)/t16-/m0/s1
InChIKeyCMOTZVVSWJXCBS-INIZCTEOSA-N
XLogP2.07
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-[(2S)-1-(dimethylsulfamoyl)piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
CID 26403188
1-[2-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
CID 45208411
1-[2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
CID 45181529
1-[2-[(2R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
CID 26341710
1-[2-[(2S)-1-(cyclobutanecarbonyl)piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
CID 26324957
N-cyclopropyl-1-[2-[(2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]triazole-4-carboxamide
CID 26324562
1-[2-[1-(4-tert-butylbenzoyl)piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
CID 45229780
1-[2-[(2R)-1-pent-4-enoylpiperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
CID 42373261
N-cyclopropyl-1-[2-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-2-yl]ethyl]triazole-4-carboxamide
CID 45247329
2-benzyl-1-(2,5-dimethoxyphenyl)sulfonylpyrrolidine
CID 51335834
N-cyclopropyl-1-[2-[(2S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-2-yl]ethyl]triazole-4-carboxamide
CID 26336887
4-methoxy-3-(2-propylpiperidin-1-yl)sulfonylaniline
CID 83053094

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S)-1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide?
The IUPAC name of 1-[2-[(2S)-1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide (CID 26355822) is 1-[2-[(2S)-1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide.
What is the SMILES notation for 1-[2-[(2S)-1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide?
The canonical SMILES for 1-[2-[(2S)-1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide is COc1ccc(OC)c(S(=O)(=O)N2CCCC[C@H]2CCn2cc(C(=O)NC(C)C)nn2)c1.
What is the InChIKey of 1-[2-[(2S)-1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide?
The InChIKey is CMOTZVVSWJXCBS-INIZCTEOSA-N. The full InChI is InChI=1S/C21H31N5O5S/c1-15(2)22-21(27)18-14-25(24-23-18)12-10-16-7-5-6-11-26(16)32(28,29)20-13-17(30-3)8-9-19(20)31-4/h8-9,13-16H,5-7,10-12H2,1-4H3,(H,22,27)/t16-/m0/s1.
What are the key properties of 1-[2-[(2S)-1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide?
1-[2-[(2S)-1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide has a molecular weight of 465.58 g/mol, XLogP of 2.07, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S)-1-(2,5-dimethoxyphenyl)sulfonylpiperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide is sourced from PubChem (CID 26355822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).