1-[2-[(2S)-1-[(4-acetamidophenyl)methyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide

C22H32N6O2 — CID 26345856

IUPAC1-[2-[(2S)-1-[(4-acetamidophenyl)methyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
SMILESCC(=O)Nc1ccc(CN2CCCC[C@H]2CCn2cc(C(=O)NC(C)C)nn2)cc1
InChIInChI=1S/C22H32N6O2/c1-16(2)23-22(30)21-15-28(26-25-21)13-11-20-6-4-5-12-27(20)14-18-7-9-19(10-8-18)24-17(3)29/h7-10,15-16,20H,4-6,11-14H2,1-3H3,(H,23,30)(H,24,29)/t20-/m0/s1
InChIKeyNMGICIJJTSZIAC-FQEVSTJZSA-N
MW412.54 g/mol
LogP2.82
Rot. Bonds8

About 1-[2-[(2S)-1-[(4-acetamidophenyl)methyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide

1-[2-[(2S)-1-[(4-acetamidophenyl)methyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide (PubChem CID 26345856) has the molecular formula C22H32N6O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 1-[2-[(2S)-1-[(4-acetamidophenyl)methyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S)-1-[(4-acetamidophenyl)methyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
PubChem CID26345856
Molecular FormulaC22H32N6O2
Molecular Weight412.54 g/mol
Exact Mass412.26
IUPAC Name1-[2-[(2S)-1-[(4-acetamidophenyl)methyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
SMILESCC(=O)Nc1ccc(CN2CCCC[C@H]2CCn2cc(C(=O)NC(C)C)nn2)cc1
InChIInChI=1S/C22H32N6O2/c1-16(2)23-22(30)21-15-28(26-25-21)13-11-20-6-4-5-12-27(20)14-18-7-9-19(10-8-18)24-17(3)29/h7-10,15-16,20H,4-6,11-14H2,1-3H3,(H,23,30)(H,24,29)/t20-/m0/s1
InChIKeyNMGICIJJTSZIAC-FQEVSTJZSA-N
XLogP2.82
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S)-1-[(4-acetamidophenyl)methyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide?
The IUPAC name of 1-[2-[(2S)-1-[(4-acetamidophenyl)methyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide (CID 26345856) is 1-[2-[(2S)-1-[(4-acetamidophenyl)methyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide.
What is the SMILES notation for 1-[2-[(2S)-1-[(4-acetamidophenyl)methyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide?
The canonical SMILES for 1-[2-[(2S)-1-[(4-acetamidophenyl)methyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide is CC(=O)Nc1ccc(CN2CCCC[C@H]2CCn2cc(C(=O)NC(C)C)nn2)cc1.
What is the InChIKey of 1-[2-[(2S)-1-[(4-acetamidophenyl)methyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide?
The InChIKey is NMGICIJJTSZIAC-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H32N6O2/c1-16(2)23-22(30)21-15-28(26-25-21)13-11-20-6-4-5-12-27(20)14-18-7-9-19(10-8-18)24-17(3)29/h7-10,15-16,20H,4-6,11-14H2,1-3H3,(H,23,30)(H,24,29)/t20-/m0/s1.
What are the key properties of 1-[2-[(2S)-1-[(4-acetamidophenyl)methyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide?
1-[2-[(2S)-1-[(4-acetamidophenyl)methyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide has a molecular weight of 412.54 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S)-1-[(4-acetamidophenyl)methyl]piperidin-2-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide is sourced from PubChem (CID 26345856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).