1-[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-3-(3,4-dichlorophenoxy)propan-2-ol

C21H22Cl3N3O2S — CID 2795767

IUPAC1-[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-3-(3,4-dichlorophenoxy)propan-2-ol
SMILESOC(COc1ccc(Cl)c(Cl)c1)CN1CCCN(c2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C21H22Cl3N3O2S/c22-14-2-5-19-20(10-14)30-21(25-19)27-7-1-6-26(8-9-27)12-15(28)13-29-16-3-4-17(23)18(24)11-16/h2-5,10-11,15,28H,1,6-9,12-13H2
InChIKeyDROWEXXNEQLJTD-UHFFFAOYSA-N
MW486.85 g/mol
LogP5.21
Rot. Bonds6

About 1-[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-3-(3,4-dichlorophenoxy)propan-2-ol

1-[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-3-(3,4-dichlorophenoxy)propan-2-ol (PubChem CID 2795767) has the molecular formula C21H22Cl3N3O2S and a molecular weight of 486.85 g/mol. Its IUPAC name is 1-[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-3-(3,4-dichlorophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-3-(3,4-dichlorophenoxy)propan-2-ol
PubChem CID2795767
Molecular FormulaC21H22Cl3N3O2S
Molecular Weight486.85 g/mol
Exact Mass485.05
IUPAC Name1-[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-3-(3,4-dichlorophenoxy)propan-2-ol
SMILESOC(COc1ccc(Cl)c(Cl)c1)CN1CCCN(c2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C21H22Cl3N3O2S/c22-14-2-5-19-20(10-14)30-21(25-19)27-7-1-6-26(8-9-27)12-15(28)13-29-16-3-4-17(23)18(24)11-16/h2-5,10-11,15,28H,1,6-9,12-13H2
InChIKeyDROWEXXNEQLJTD-UHFFFAOYSA-N
XLogP5.21
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.85
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-chloro-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 7110134
1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-[4-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 16645513
[4-[(2R)-3-[4-(2,5-dichlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 25407828
(2R)-1-(4-chloro-3-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 737301
1-(4-chloro-3-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 2770406
(2S)-1-[4-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,4-diazepan-1-yl]-3-naphthalen-2-yloxypropan-2-ol
CID 1179349
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 19133200
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 43982274
4-(6-chloro-1,3-benzothiazol-2-yl)morpholine
CID 2741382
2-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethoxy]acetate
CID 6975716
2-[3-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]phenoxy]acetic acid
CID 141170358
(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-chlorophenoxy)propan-2-ol
CID 1325536

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-3-(3,4-dichlorophenoxy)propan-2-ol?
The IUPAC name of 1-[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-3-(3,4-dichlorophenoxy)propan-2-ol (CID 2795767) is 1-[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-3-(3,4-dichlorophenoxy)propan-2-ol.
What is the SMILES notation for 1-[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-3-(3,4-dichlorophenoxy)propan-2-ol?
The canonical SMILES for 1-[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-3-(3,4-dichlorophenoxy)propan-2-ol is OC(COc1ccc(Cl)c(Cl)c1)CN1CCCN(c2nc3ccc(Cl)cc3s2)CC1.
What is the InChIKey of 1-[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-3-(3,4-dichlorophenoxy)propan-2-ol?
The InChIKey is DROWEXXNEQLJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl3N3O2S/c22-14-2-5-19-20(10-14)30-21(25-19)27-7-1-6-26(8-9-27)12-15(28)13-29-16-3-4-17(23)18(24)11-16/h2-5,10-11,15,28H,1,6-9,12-13H2.
What are the key properties of 1-[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-3-(3,4-dichlorophenoxy)propan-2-ol?
1-[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-3-(3,4-dichlorophenoxy)propan-2-ol has a molecular weight of 486.85 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-3-(3,4-dichlorophenoxy)propan-2-ol is sourced from PubChem (CID 2795767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).