[4-(5-chloro-1,3-benzothiazol-2-yl)-7-(trifluoromethyl)-1,4-diazepan-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone

C25H21ClF3N5OS — CID 146291452

IUPAC[4-(5-chloro-1,3-benzothiazol-2-yl)-7-(trifluoromethyl)-1,4-diazepan-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4s3)CCC2C(F)(F)F)c1
InChIInChI=1S/C25H21ClF3N5OS/c1-15-3-5-17(22-30-8-2-9-31-22)18(13-15)23(35)34-12-11-33(10-7-21(34)25(27,28)29)24-32-19-14-16(26)4-6-20(19)36-24/h2-6,8-9,13-14,21H,7,10-12H2,1H3
InChIKeyIZWLPCKHULUDCF-UHFFFAOYSA-N
MW531.99 g/mol
LogP6.00
Rot. Bonds3

About [4-(5-chloro-1,3-benzothiazol-2-yl)-7-(trifluoromethyl)-1,4-diazepan-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone

[4-(5-chloro-1,3-benzothiazol-2-yl)-7-(trifluoromethyl)-1,4-diazepan-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone (PubChem CID 146291452) has the molecular formula C25H21ClF3N5OS and a molecular weight of 531.99 g/mol. Its IUPAC name is [4-(5-chloro-1,3-benzothiazol-2-yl)-7-(trifluoromethyl)-1,4-diazepan-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[4-(5-chloro-1,3-benzothiazol-2-yl)-7-(trifluoromethyl)-1,4-diazepan-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
PubChem CID146291452
Molecular FormulaC25H21ClF3N5OS
Molecular Weight531.99 g/mol
Exact Mass531.11
IUPAC Name[4-(5-chloro-1,3-benzothiazol-2-yl)-7-(trifluoromethyl)-1,4-diazepan-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4s3)CCC2C(F)(F)F)c1
InChIInChI=1S/C25H21ClF3N5OS/c1-15-3-5-17(22-30-8-2-9-31-22)18(13-15)23(35)34-12-11-33(10-7-21(34)25(27,28)29)24-32-19-14-16(26)4-6-20(19)36-24/h2-6,8-9,13-14,21H,7,10-12H2,1H3
InChIKeyIZWLPCKHULUDCF-UHFFFAOYSA-N
XLogP6.00
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.99
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 129026112
[4-(5-chloro-1,3-benzoxazol-2-yl)-7-(trifluoromethyl)-1,4-diazepan-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
CID 146291459
[(7S)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-(trifluoromethyl)-1,4-diazepan-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
CID 146291457
[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(4-methylphenyl)methanone
CID 2747131
[2-[5-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 118677182
N-(5-methyl-2-pyridinyl)-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide
CID 133318977
4-(5-chloro-1,3-benzothiazol-2-yl)-1-methylpiperazin-2-one
CID 166260361
2-(4-benzylpiperidin-1-yl)-5-chloro-1,3-benzothiazole
CID 171988061
[7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 71554001
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-5-chloro-2-methoxybenzamide
CID 121109275
[(6R)-2-(5-chloro-2-methylpyrimidin-4-yl)-6-methyl-1,2,5-oxadiazepan-5-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone
CID 134279227
N-[(3-chlorophenyl)methyl]-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 122176207

Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-1,3-benzothiazol-2-yl)-7-(trifluoromethyl)-1,4-diazepan-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [4-(5-chloro-1,3-benzothiazol-2-yl)-7-(trifluoromethyl)-1,4-diazepan-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone (CID 146291452) is [4-(5-chloro-1,3-benzothiazol-2-yl)-7-(trifluoromethyl)-1,4-diazepan-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [4-(5-chloro-1,3-benzothiazol-2-yl)-7-(trifluoromethyl)-1,4-diazepan-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [4-(5-chloro-1,3-benzothiazol-2-yl)-7-(trifluoromethyl)-1,4-diazepan-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone is Cc1ccc(-c2ncccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4s3)CCC2C(F)(F)F)c1.
What is the InChIKey of [4-(5-chloro-1,3-benzothiazol-2-yl)-7-(trifluoromethyl)-1,4-diazepan-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
The InChIKey is IZWLPCKHULUDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N5OS/c1-15-3-5-17(22-30-8-2-9-31-22)18(13-15)23(35)34-12-11-33(10-7-21(34)25(27,28)29)24-32-19-14-16(26)4-6-20(19)36-24/h2-6,8-9,13-14,21H,7,10-12H2,1H3.
What are the key properties of [4-(5-chloro-1,3-benzothiazol-2-yl)-7-(trifluoromethyl)-1,4-diazepan-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
[4-(5-chloro-1,3-benzothiazol-2-yl)-7-(trifluoromethyl)-1,4-diazepan-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 531.99 g/mol, XLogP of 6.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-1,3-benzothiazol-2-yl)-7-(trifluoromethyl)-1,4-diazepan-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 146291452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).