[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone

C17H21N7OS — CID 72908907

IUPAC[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CCC(c3nnc(Cn4ccnc4)n3C)CC2)cs1
InChIInChI=1S/C17H21N7OS/c1-12-19-14(10-26-12)17(25)24-6-3-13(4-7-24)16-21-20-15(22(16)2)9-23-8-5-18-11-23/h5,8,10-11,13H,3-4,6-7,9H2,1-2H3
InChIKeyKIGJXDGVDOBOPD-UHFFFAOYSA-N
MW371.47 g/mol
LogP1.84
Rot. Bonds4

About [4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone

[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (PubChem CID 72908907) has the molecular formula C17H21N7OS and a molecular weight of 371.47 g/mol. Its IUPAC name is [4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
PubChem CID72908907
Molecular FormulaC17H21N7OS
Molecular Weight371.47 g/mol
Exact Mass371.15
IUPAC Name[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CCC(c3nnc(Cn4ccnc4)n3C)CC2)cs1
InChIInChI=1S/C17H21N7OS/c1-12-19-14(10-26-12)17(25)24-6-3-13(4-7-24)16-21-20-15(22(16)2)9-23-8-5-18-11-23/h5,8,10-11,13H,3-4,6-7,9H2,1-2H3
InChIKeyKIGJXDGVDOBOPD-UHFFFAOYSA-N
XLogP1.84
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2-Cyclopropyl-1,3-thiazol-4-yl)-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]methanone
CID 53617458
N,N-dimethyl-2-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}butanamide
CID 70712040
1-[3-(methylthio)propanoyl]-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
CID 70746515
1-[1-methyl-2-oxo-2-(1-pyrrolidinyl)ethyl]-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
CID 70750163
1-(1-pyrrolidinylcarbonyl)-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
CID 70750908
[3-(3,5-Dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
CID 72142680
[3-(3,5-Dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-[2-(2-methylpropyl)-1,3-thiazol-4-yl]methanone
CID 72142693
[2-(Methoxymethyl)-1,3-thiazol-4-yl]-[3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]methanone
CID 72143147
4-({3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-N-methyl-1,3-thiazol-2-amine
CID 72916643
8-[(1-Methylimidazol-2-yl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 97449827
[8-methyl-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-(1,3-thiazol-4-yl)methanone
CID 118739357
6-({4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}carbonyl)imidazo[2,1-b][1,3]thiazole
CID 70778606

Frequently Asked Questions

What is the IUPAC name of [4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (CID 72908907) is [4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone is Cc1nc(C(=O)N2CCC(c3nnc(Cn4ccnc4)n3C)CC2)cs1.
What is the InChIKey of [4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The InChIKey is KIGJXDGVDOBOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7OS/c1-12-19-14(10-26-12)17(25)24-6-3-13(4-7-24)16-21-20-15(22(16)2)9-23-8-5-18-11-23/h5,8,10-11,13H,3-4,6-7,9H2,1-2H3.
What are the key properties of [4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone has a molecular weight of 371.47 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 72908907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).