1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one

C19H26N8O — CID 97202476

IUPAC1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one
SMILESCc1nccn1CCC(=O)N1CCC[C@H](c2nnc(Cn3ccnc3)n2C)C1
InChIInChI=1S/C19H26N8O/c1-15-21-7-11-26(15)9-5-18(28)27-8-3-4-16(12-27)19-23-22-17(24(19)2)13-25-10-6-20-14-25/h6-7,10-11,14,16H,3-5,8-9,12-13H2,1-2H3/t16-/m0/s1
InChIKeyJJPUBEOWRZZTAT-INIZCTEOSA-N
MW382.47 g/mol
LogP1.36
Rot. Bonds6

About 1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one

1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one (PubChem CID 97202476) has the molecular formula C19H26N8O and a molecular weight of 382.47 g/mol. Its IUPAC name is 1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one
PubChem CID97202476
Molecular FormulaC19H26N8O
Molecular Weight382.47 g/mol
Exact Mass382.22
IUPAC Name1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one
SMILESCc1nccn1CCC(=O)N1CCC[C@H](c2nnc(Cn3ccnc3)n2C)C1
InChIInChI=1S/C19H26N8O/c1-15-21-7-11-26(15)9-5-18(28)27-8-3-4-16(12-27)19-23-22-17(24(19)2)13-25-10-6-20-14-25/h6-7,10-11,14,16H,3-5,8-9,12-13H2,1-2H3/t16-/m0/s1
InChIKeyJJPUBEOWRZZTAT-INIZCTEOSA-N
XLogP1.36
TPSA86.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 97207435
4,4,4-trifluoro-1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one
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cycloheptyl-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
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2-ethoxy-1-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 72902158
1-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone
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CID 97198565
2-(cyclopropylmethylsulfanyl)-1-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
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1-[(3R)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 97195657
1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
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2-(2-methylimidazol-1-yl)-1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one?
The IUPAC name of 1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one (CID 97202476) is 1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one is Cc1nccn1CCC(=O)N1CCC[C@H](c2nnc(Cn3ccnc3)n2C)C1.
What is the InChIKey of 1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one?
The InChIKey is JJPUBEOWRZZTAT-INIZCTEOSA-N. The full InChI is InChI=1S/C19H26N8O/c1-15-21-7-11-26(15)9-5-18(28)27-8-3-4-16(12-27)19-23-22-17(24(19)2)13-25-10-6-20-14-25/h6-7,10-11,14,16H,3-5,8-9,12-13H2,1-2H3/t16-/m0/s1.
What are the key properties of 1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one?
1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one has a molecular weight of 382.47 g/mol, XLogP of 1.36, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one is sourced from PubChem (CID 97202476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).