6-chloro-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1,3-benzothiazole

C18H15Cl2F3N4S — CID 25266740

IUPAC6-chloro-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1,3-benzothiazole
SMILESFC(F)(F)c1cnc(N2CCCN(c3nc4ccc(Cl)cc4s3)CC2)c(Cl)c1
InChIInChI=1S/C18H15Cl2F3N4S/c19-12-2-3-14-15(9-12)28-17(25-14)27-5-1-4-26(6-7-27)16-13(20)8-11(10-24-16)18(21,22)23/h2-3,8-10H,1,4-7H2
InChIKeyCEKSSSHXNMRERX-UHFFFAOYSA-N
MW447.31 g/mol
LogP5.73
Rot. Bonds2

About 6-chloro-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1,3-benzothiazole

6-chloro-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1,3-benzothiazole (PubChem CID 25266740) has the molecular formula C18H15Cl2F3N4S and a molecular weight of 447.31 g/mol. Its IUPAC name is 6-chloro-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-chloro-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1,3-benzothiazole
PubChem CID25266740
Molecular FormulaC18H15Cl2F3N4S
Molecular Weight447.31 g/mol
Exact Mass446.03
IUPAC Name6-chloro-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1,3-benzothiazole
SMILESFC(F)(F)c1cnc(N2CCCN(c3nc4ccc(Cl)cc4s3)CC2)c(Cl)c1
InChIInChI=1S/C18H15Cl2F3N4S/c19-12-2-3-14-15(9-12)28-17(25-14)27-5-1-4-26(6-7-27)16-13(20)8-11(10-24-16)18(21,22)23/h2-3,8-10H,1,4-7H2
InChIKeyCEKSSSHXNMRERX-UHFFFAOYSA-N
XLogP5.73
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.31
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1,3-benzothiazole?
The IUPAC name of 6-chloro-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1,3-benzothiazole (CID 25266740) is 6-chloro-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 6-chloro-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1,3-benzothiazole?
The canonical SMILES for 6-chloro-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1,3-benzothiazole is FC(F)(F)c1cnc(N2CCCN(c3nc4ccc(Cl)cc4s3)CC2)c(Cl)c1.
What is the InChIKey of 6-chloro-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1,3-benzothiazole?
The InChIKey is CEKSSSHXNMRERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2F3N4S/c19-12-2-3-14-15(9-12)28-17(25-14)27-5-1-4-26(6-7-27)16-13(20)8-11(10-24-16)18(21,22)23/h2-3,8-10H,1,4-7H2.
What are the key properties of 6-chloro-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1,3-benzothiazole?
6-chloro-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1,3-benzothiazole has a molecular weight of 447.31 g/mol, XLogP of 5.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 25266740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).