[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone

C18H27F3N4OS — CID 86905355

IUPAC[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
SMILESCc1nc(CN2CCCN(C(=O)C3CCN(CC(F)(F)F)CC3)CC2)cs1
InChIInChI=1S/C18H27F3N4OS/c1-14-22-16(12-27-14)11-23-5-2-6-25(10-9-23)17(26)15-3-7-24(8-4-15)13-18(19,20)21/h12,15H,2-11,13H2,1H3
InChIKeyXAPDOXQFGZHRLM-UHFFFAOYSA-N
MW404.50 g/mol
LogP2.76
Rot. Bonds4

About [4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone

[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone (PubChem CID 86905355) has the molecular formula C18H27F3N4OS and a molecular weight of 404.50 g/mol. Its IUPAC name is [4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
PubChem CID86905355
Molecular FormulaC18H27F3N4OS
Molecular Weight404.50 g/mol
Exact Mass404.19
IUPAC Name[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
SMILESCc1nc(CN2CCCN(C(=O)C3CCN(CC(F)(F)F)CC3)CC2)cs1
InChIInChI=1S/C18H27F3N4OS/c1-14-22-16(12-27-14)11-23-5-2-6-25(10-9-23)17(26)15-3-7-24(8-4-15)13-18(19,20)21/h12,15H,2-11,13H2,1H3
InChIKeyXAPDOXQFGZHRLM-UHFFFAOYSA-N
XLogP2.76
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone with MolForge

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Related Compounds

1-[2-(dimethylamino)ethyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-oxo-3-piperidinecarboxamide
CID 45171544
1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-N-propylpiperidine-4-carboxamide
CID 53518138
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-propylpiperidine-4-carboxamide
CID 53519126
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N-propylpiperidine-4-carboxamide
CID 53519583
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-N,N-dimethylpiperidine-4-carboxamide
CID 53521435
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N,N-dimethylpiperidine-4-carboxamide
CID 53525495
N-methyl-N-(4-methylcyclohexyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
CID 53544547
[4-[(2-Ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
CID 53600155
Cyclobutyl-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 53623785
1-[4-[(2-Ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3,3,3-trifluoropropan-1-one
CID 53625624
N-ethyl-1-(1,3-thiazol-4-ylmethyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 71988838
4-Methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-propan-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97373386

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?
The IUPAC name of [4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone (CID 86905355) is [4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone.
What is the SMILES notation for [4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?
The canonical SMILES for [4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone is Cc1nc(CN2CCCN(C(=O)C3CCN(CC(F)(F)F)CC3)CC2)cs1.
What is the InChIKey of [4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?
The InChIKey is XAPDOXQFGZHRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4OS/c1-14-22-16(12-27-14)11-23-5-2-6-25(10-9-23)17(26)15-3-7-24(8-4-15)13-18(19,20)21/h12,15H,2-11,13H2,1H3.
What are the key properties of [4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?
[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone has a molecular weight of 404.50 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone is sourced from PubChem (CID 86905355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).