2-butyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole

C19H25F3N4S — CID 55648749

IUPAC2-butyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole
SMILESCCCCc1nc(CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cs1
InChIInChI=1S/C19H25F3N4S/c1-2-3-5-18-24-16(14-27-18)13-25-8-4-9-26(11-10-25)17-7-6-15(12-23-17)19(20,21)22/h6-7,12,14H,2-5,8-11,13H2,1H3
InChIKeyXTBWZJWUGDMCIJ-UHFFFAOYSA-N
MW398.50 g/mol
LogP4.61
Rot. Bonds6

About 2-butyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole

2-butyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole (PubChem CID 55648749) has the molecular formula C19H25F3N4S and a molecular weight of 398.50 g/mol. Its IUPAC name is 2-butyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-butyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole
PubChem CID55648749
Molecular FormulaC19H25F3N4S
Molecular Weight398.50 g/mol
Exact Mass398.18
IUPAC Name2-butyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole
SMILESCCCCc1nc(CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cs1
InChIInChI=1S/C19H25F3N4S/c1-2-3-5-18-24-16(14-27-18)13-25-8-4-9-26(11-10-25)17-7-6-15(12-23-17)19(20,21)22/h6-7,12,14H,2-5,8-11,13H2,1H3
InChIKeyXTBWZJWUGDMCIJ-UHFFFAOYSA-N
XLogP4.61
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-butyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole with MolForge

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Related Compounds

2-thiophen-2-yl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole
CID 46615207
2-phenyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole
CID 27122809
2-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3-oxazole
CID 154828834
7-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 42892009
3-piperidin-1-yl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine
CID 165433334
2-ethyl-4-[[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]methyl]-1,3-thiazole
CID 133272924
N-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 51561809
1-[4-[(2-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-2-ol
CID 56826401
1-[(4-chlorophenyl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 45277944
N-butyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 9288574
2-(2-propan-2-yl-1,3-thiazol-4-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone
CID 55685875
2-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]quinoxaline
CID 171327302

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-butyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole (CID 55648749) is 2-butyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-butyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-butyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole is CCCCc1nc(CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cs1.
What is the InChIKey of 2-butyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole?
The InChIKey is XTBWZJWUGDMCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N4S/c1-2-3-5-18-24-16(14-27-18)13-25-8-4-9-26(11-10-25)17-7-6-15(12-23-17)19(20,21)22/h6-7,12,14H,2-5,8-11,13H2,1H3.
What are the key properties of 2-butyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole?
2-butyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole has a molecular weight of 398.50 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 55648749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).