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

C20H30N6OS — CID 72911209

IUPAC[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methyl-1,3-thiazol-4-yl)methanone
SMILESCc1scnc1C(=O)N1CCC(c2nnc(CN3CCCCCC3)n2C)CC1
InChIInChI=1S/C20H30N6OS/c1-15-18(21-14-28-15)20(27)26-11-7-16(8-12-26)19-23-22-17(24(19)2)13-25-9-5-3-4-6-10-25/h14,16H,3-13H2,1-2H3
InChIKeyMJIFXXKMBWLBDY-UHFFFAOYSA-N
MW402.57 g/mol
LogP2.98
Rot. Bonds4

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

[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methyl-1,3-thiazol-4-yl)methanone (PubChem CID 72911209) has the molecular formula C20H30N6OS and a molecular weight of 402.57 g/mol. Its IUPAC name is [4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methyl-1,3-thiazol-4-yl)methanone
PubChem CID72911209
Molecular FormulaC20H30N6OS
Molecular Weight402.57 g/mol
Exact Mass402.22
IUPAC Name[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methyl-1,3-thiazol-4-yl)methanone
SMILESCc1scnc1C(=O)N1CCC(c2nnc(CN3CCCCCC3)n2C)CC1
InChIInChI=1S/C20H30N6OS/c1-15-18(21-14-28-15)20(27)26-11-7-16(8-12-26)19-23-22-17(24(19)2)13-25-9-5-3-4-6-10-25/h14,16H,3-13H2,1-2H3
InChIKeyMJIFXXKMBWLBDY-UHFFFAOYSA-N
XLogP2.98
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.57
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methyl-1,3-thiazol-4-yl)methanone with MolForge

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Related Compounds

(3-hydroxy-2-pyridinyl)-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 72917230
[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 72920446
[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-cyclopropylmethanone
CID 72907262
cycloheptyl-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 70750964
1-[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methoxyethanone
CID 72916711
4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-N-propan-2-ylpiperidine-1-carboxamide
CID 70753601
1-[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]pentan-1-one
CID 72864159
1-methyl-4-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl]pyridin-2-one
CID 72927664
(5-methyl-1H-imidazol-4-yl)-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 70775138
2-(4-methylpyrazol-1-yl)-1-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 70731934
1-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 72870073
[4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methylphenyl)methanone
CID 72908429

Frequently Asked Questions

What is the IUPAC name of [4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methyl-1,3-thiazol-4-yl)methanone (CID 72911209) is [4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methyl-1,3-thiazol-4-yl)methanone is Cc1scnc1C(=O)N1CCC(c2nnc(CN3CCCCCC3)n2C)CC1.
What is the InChIKey of [4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methyl-1,3-thiazol-4-yl)methanone?
The InChIKey is MJIFXXKMBWLBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6OS/c1-15-18(21-14-28-15)20(27)26-11-7-16(8-12-26)19-23-22-17(24(19)2)13-25-9-5-3-4-6-10-25/h14,16H,3-13H2,1-2H3.
What are the key properties of [4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methyl-1,3-thiazol-4-yl)methanone?
[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methyl-1,3-thiazol-4-yl)methanone has a molecular weight of 402.57 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 72911209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).