2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-methylacetamide

C18H26ClN7O — CID 121410328

IUPAC2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-methylacetamide
SMILESCNC(=O)CN(CCc1ccc(Cl)cc1)C1CCN(c2n[nH]c(N)n2)CC1
InChIInChI=1S/C18H26ClN7O/c1-21-16(27)12-26(9-6-13-2-4-14(19)5-3-13)15-7-10-25(11-8-15)18-22-17(20)23-24-18/h2-5,15H,6-12H2,1H3,(H,21,27)(H3,20,22,23,24)
InChIKeyWMSNBGASPSHJJO-UHFFFAOYSA-N
MW391.91 g/mol
LogP1.30
Rot. Bonds7

About 2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-methylacetamide

2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-methylacetamide (PubChem CID 121410328) has the molecular formula C18H26ClN7O and a molecular weight of 391.91 g/mol. Its IUPAC name is 2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-methylacetamide.

Molecular Properties

Compound Name2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-methylacetamide
PubChem CID121410328
Molecular FormulaC18H26ClN7O
Molecular Weight391.91 g/mol
Exact Mass391.19
IUPAC Name2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-methylacetamide
SMILESCNC(=O)CN(CCc1ccc(Cl)cc1)C1CCN(c2n[nH]c(N)n2)CC1
InChIInChI=1S/C18H26ClN7O/c1-21-16(27)12-26(9-6-13-2-4-14(19)5-3-13)15-7-10-25(11-8-15)18-22-17(20)23-24-18/h2-5,15H,6-12H2,1H3,(H,21,27)(H3,20,22,23,24)
InChIKeyWMSNBGASPSHJJO-UHFFFAOYSA-N
XLogP1.30
TPSA103.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.91
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-methylacetamide?
The IUPAC name of 2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-methylacetamide (CID 121410328) is 2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-methylacetamide.
What is the SMILES notation for 2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-methylacetamide?
The canonical SMILES for 2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-methylacetamide is CNC(=O)CN(CCc1ccc(Cl)cc1)C1CCN(c2n[nH]c(N)n2)CC1.
What is the InChIKey of 2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-methylacetamide?
The InChIKey is WMSNBGASPSHJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN7O/c1-21-16(27)12-26(9-6-13-2-4-14(19)5-3-13)15-7-10-25(11-8-15)18-22-17(20)23-24-18/h2-5,15H,6-12H2,1H3,(H,21,27)(H3,20,22,23,24).
What are the key properties of 2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-methylacetamide?
2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-methylacetamide has a molecular weight of 391.91 g/mol, XLogP of 1.30, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-methylacetamide is sourced from PubChem (CID 121410328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).