N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]acetamide

C23H35N5O — CID 44564835

IUPACN-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]acetamide
SMILESCC(=O)N[C@@H](CC(C)N1CCC(n2c(C)nnc2C(C)C)CC1)c1ccccc1
InChIInChI=1S/C23H35N5O/c1-16(2)23-26-25-18(4)28(23)21-11-13-27(14-12-21)17(3)15-22(24-19(5)29)20-9-7-6-8-10-20/h6-10,16-17,21-22H,11-15H2,1-5H3,(H,24,29)/t17?,22-/m0/s1
InChIKeyYNOPQUVBQVNCRE-UGNFMNBCSA-N
MW397.57 g/mol
LogP4.00
Rot. Bonds7

About N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]acetamide

N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]acetamide (PubChem CID 44564835) has the molecular formula C23H35N5O and a molecular weight of 397.57 g/mol. Its IUPAC name is N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]acetamide
PubChem CID44564835
Molecular FormulaC23H35N5O
Molecular Weight397.57 g/mol
Exact Mass397.28
IUPAC NameN-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]acetamide
SMILESCC(=O)N[C@@H](CC(C)N1CCC(n2c(C)nnc2C(C)C)CC1)c1ccccc1
InChIInChI=1S/C23H35N5O/c1-16(2)23-26-25-18(4)28(23)21-11-13-27(14-12-21)17(3)15-22(24-19(5)29)20-9-7-6-8-10-20/h6-10,16-17,21-22H,11-15H2,1-5H3,(H,24,29)/t17?,22-/m0/s1
InChIKeyYNOPQUVBQVNCRE-UGNFMNBCSA-N
XLogP4.00
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]acetamide?
The IUPAC name of N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]acetamide (CID 44564835) is N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]acetamide.
What is the SMILES notation for N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]acetamide?
The canonical SMILES for N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]acetamide is CC(=O)N[C@@H](CC(C)N1CCC(n2c(C)nnc2C(C)C)CC1)c1ccccc1.
What is the InChIKey of N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]acetamide?
The InChIKey is YNOPQUVBQVNCRE-UGNFMNBCSA-N. The full InChI is InChI=1S/C23H35N5O/c1-16(2)23-26-25-18(4)28(23)21-11-13-27(14-12-21)17(3)15-22(24-19(5)29)20-9-7-6-8-10-20/h6-10,16-17,21-22H,11-15H2,1-5H3,(H,24,29)/t17?,22-/m0/s1.
What are the key properties of N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]acetamide?
N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]acetamide has a molecular weight of 397.57 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]acetamide is sourced from PubChem (CID 44564835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).