2-[4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-1,3-thiazole

C21H30N4S — CID 167610027

IUPAC2-[4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-1,3-thiazole
SMILESCc1ccccc1CN1CCC(N2CCCN(c3nccs3)CC2)CC1
InChIInChI=1S/C21H30N4S/c1-18-5-2-3-6-19(18)17-23-12-7-20(8-13-23)24-10-4-11-25(15-14-24)21-22-9-16-26-21/h2-3,5-6,9,16,20H,4,7-8,10-15,17H2,1H3
InChIKeyHCAZHKBHGAIPCC-UHFFFAOYSA-N
MW370.57 g/mol
LogP3.63
Rot. Bonds4

About 2-[4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-1,3-thiazole

2-[4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-1,3-thiazole (PubChem CID 167610027) has the molecular formula C21H30N4S and a molecular weight of 370.57 g/mol. Its IUPAC name is 2-[4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-1,3-thiazole
PubChem CID167610027
Molecular FormulaC21H30N4S
Molecular Weight370.57 g/mol
Exact Mass370.22
IUPAC Name2-[4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-1,3-thiazole
SMILESCc1ccccc1CN1CCC(N2CCCN(c3nccs3)CC2)CC1
InChIInChI=1S/C21H30N4S/c1-18-5-2-3-6-19(18)17-23-12-7-20(8-13-23)24-10-4-11-25(15-14-24)21-22-9-16-26-21/h2-3,5-6,9,16,20H,4,7-8,10-15,17H2,1H3
InChIKeyHCAZHKBHGAIPCC-UHFFFAOYSA-N
XLogP3.63
TPSA22.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.57
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-1,3-thiazole with MolForge

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Related Compounds

2-(4-piperidin-1-ylpiperidin-1-yl)-1,3-thiazole
CID 172900709
2-[4-(oxan-4-yl)piperazin-1-yl]-1,3-thiazole
CID 75496874
4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]cyclohexan-1-amine
CID 62808150
2-[4-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-diazepan-1-yl]-1,3-thiazole
CID 95235089
1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-1,4-diazepane
CID 118887253
1-[(2-methylphenyl)methyl]azetidine;hydrochloride
CID 166756979
6-[4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide
CID 167643277
(3S)-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 96571119
[3-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]-2-pyridinyl]hydrazine
CID 62471212
2-[4-(2,3-dihydro-1H-indol-7-ylmethyl)piperazin-1-yl]-1,3-thiazole
CID 114327008
2-fluoro-3-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]aniline
CID 107347197
4-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidine-4-carbonyl]-1,4-diazepane-1-carbaldehyde
CID 25294488

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-1,3-thiazole?
The IUPAC name of 2-[4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-1,3-thiazole (CID 167610027) is 2-[4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-1,3-thiazole.
What is the SMILES notation for 2-[4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-1,3-thiazole?
The canonical SMILES for 2-[4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-1,3-thiazole is Cc1ccccc1CN1CCC(N2CCCN(c3nccs3)CC2)CC1.
What is the InChIKey of 2-[4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-1,3-thiazole?
The InChIKey is HCAZHKBHGAIPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4S/c1-18-5-2-3-6-19(18)17-23-12-7-20(8-13-23)24-10-4-11-25(15-14-24)21-22-9-16-26-21/h2-3,5-6,9,16,20H,4,7-8,10-15,17H2,1H3.
What are the key properties of 2-[4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-1,3-thiazole?
2-[4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-1,3-thiazole has a molecular weight of 370.57 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-1,3-thiazole is sourced from PubChem (CID 167610027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).