2-[(5-chloro-2-methoxyphenyl)-(1,4-diazepan-1-yl)methyl]-1,3-benzothiazole

C20H22ClN3OS — CID 5165093

IUPAC2-[(5-chloro-2-methoxyphenyl)-(1,4-diazepan-1-yl)methyl]-1,3-benzothiazole
SMILESCOc1ccc(Cl)cc1C(c1nc2ccccc2s1)N1CCCNCC1
InChIInChI=1S/C20H22ClN3OS/c1-25-17-8-7-14(21)13-15(17)19(24-11-4-9-22-10-12-24)20-23-16-5-2-3-6-18(16)26-20/h2-3,5-8,13,19,22H,4,9-12H2,1H3
InChIKeyTVSOKZUDWRSGDY-UHFFFAOYSA-N
MW387.94 g/mol
LogP4.34
Rot. Bonds4

About 2-[(5-chloro-2-methoxyphenyl)-(1,4-diazepan-1-yl)methyl]-1,3-benzothiazole

2-[(5-chloro-2-methoxyphenyl)-(1,4-diazepan-1-yl)methyl]-1,3-benzothiazole (PubChem CID 5165093) has the molecular formula C20H22ClN3OS and a molecular weight of 387.94 g/mol. Its IUPAC name is 2-[(5-chloro-2-methoxyphenyl)-(1,4-diazepan-1-yl)methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(5-chloro-2-methoxyphenyl)-(1,4-diazepan-1-yl)methyl]-1,3-benzothiazole
PubChem CID5165093
Molecular FormulaC20H22ClN3OS
Molecular Weight387.94 g/mol
Exact Mass387.12
IUPAC Name2-[(5-chloro-2-methoxyphenyl)-(1,4-diazepan-1-yl)methyl]-1,3-benzothiazole
SMILESCOc1ccc(Cl)cc1C(c1nc2ccccc2s1)N1CCCNCC1
InChIInChI=1S/C20H22ClN3OS/c1-25-17-8-7-14(21)13-15(17)19(24-11-4-9-22-10-12-24)20-23-16-5-2-3-6-18(16)26-20/h2-3,5-8,13,19,22H,4,9-12H2,1H3
InChIKeyTVSOKZUDWRSGDY-UHFFFAOYSA-N
XLogP4.34
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.94
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(5-chloro-2-methoxyphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane
CID 5134406
1-[(5-chloro-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3847028
2-[(3-chlorophenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole
CID 3762968
1-[(5-chloro-2-methoxyphenyl)-(5-ethylthiophen-2-yl)methyl]-1,4-diazepane
CID 3526751
1-[(5-chloro-2-methoxyphenyl)-(4-phenylphenyl)methyl]piperazine
CID 3719125
1-[(3-chlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 4586881
2-[1,4-diazepan-1-yl-(3-methyl-2-pyridinyl)methyl]-1,3-benzothiazole
CID 3804050
1-[(5-chloro-2-methoxyphenyl)-[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3791524
1-[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]piperazine
CID 92754399
1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3715051
1-[(2,4-dichlorophenyl)-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3766292
2-[1,4-diazepan-1-yl-(3,4-dimethoxyphenyl)methyl]quinoline
CID 3756439

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-methoxyphenyl)-(1,4-diazepan-1-yl)methyl]-1,3-benzothiazole?
The IUPAC name of 2-[(5-chloro-2-methoxyphenyl)-(1,4-diazepan-1-yl)methyl]-1,3-benzothiazole (CID 5165093) is 2-[(5-chloro-2-methoxyphenyl)-(1,4-diazepan-1-yl)methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(5-chloro-2-methoxyphenyl)-(1,4-diazepan-1-yl)methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(5-chloro-2-methoxyphenyl)-(1,4-diazepan-1-yl)methyl]-1,3-benzothiazole is COc1ccc(Cl)cc1C(c1nc2ccccc2s1)N1CCCNCC1.
What is the InChIKey of 2-[(5-chloro-2-methoxyphenyl)-(1,4-diazepan-1-yl)methyl]-1,3-benzothiazole?
The InChIKey is TVSOKZUDWRSGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3OS/c1-25-17-8-7-14(21)13-15(17)19(24-11-4-9-22-10-12-24)20-23-16-5-2-3-6-18(16)26-20/h2-3,5-8,13,19,22H,4,9-12H2,1H3.
What are the key properties of 2-[(5-chloro-2-methoxyphenyl)-(1,4-diazepan-1-yl)methyl]-1,3-benzothiazole?
2-[(5-chloro-2-methoxyphenyl)-(1,4-diazepan-1-yl)methyl]-1,3-benzothiazole has a molecular weight of 387.94 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-methoxyphenyl)-(1,4-diazepan-1-yl)methyl]-1,3-benzothiazole is sourced from PubChem (CID 5165093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).