[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(2,6-dimethoxyphenyl)methanone

C21H22ClN3O3S — CID 2796191

IUPAC[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(2,6-dimethoxyphenyl)methanone
SMILESCOc1cccc(OC)c1C(=O)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C21H22ClN3O3S/c1-27-16-5-3-6-17(28-2)19(16)20(26)24-9-4-10-25(12-11-24)21-23-15-8-7-14(22)13-18(15)29-21/h3,5-8,13H,4,9-12H2,1-2H3
InChIKeyIWNLDQPKTBRWAF-UHFFFAOYSA-N
MW431.95 g/mol
LogP4.32
Rot. Bonds4

About [4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(2,6-dimethoxyphenyl)methanone

[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(2,6-dimethoxyphenyl)methanone (PubChem CID 2796191) has the molecular formula C21H22ClN3O3S and a molecular weight of 431.95 g/mol. Its IUPAC name is [4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(2,6-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(2,6-dimethoxyphenyl)methanone
PubChem CID2796191
Molecular FormulaC21H22ClN3O3S
Molecular Weight431.95 g/mol
Exact Mass431.11
IUPAC Name[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(2,6-dimethoxyphenyl)methanone
SMILESCOc1cccc(OC)c1C(=O)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C21H22ClN3O3S/c1-27-16-5-3-6-17(28-2)19(16)20(26)24-9-4-10-25(12-11-24)21-23-15-8-7-14(22)13-18(15)29-21/h3,5-8,13H,4,9-12H2,1-2H3
InChIKeyIWNLDQPKTBRWAF-UHFFFAOYSA-N
XLogP4.32
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(2,6-dimethoxyphenyl)methanone?
The IUPAC name of [4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(2,6-dimethoxyphenyl)methanone (CID 2796191) is [4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(2,6-dimethoxyphenyl)methanone.
What is the SMILES notation for [4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(2,6-dimethoxyphenyl)methanone?
The canonical SMILES for [4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(2,6-dimethoxyphenyl)methanone is COc1cccc(OC)c1C(=O)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1.
What is the InChIKey of [4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(2,6-dimethoxyphenyl)methanone?
The InChIKey is IWNLDQPKTBRWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3S/c1-27-16-5-3-6-17(28-2)19(16)20(26)24-9-4-10-25(12-11-24)21-23-15-8-7-14(22)13-18(15)29-21/h3,5-8,13H,4,9-12H2,1-2H3.
What are the key properties of [4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(2,6-dimethoxyphenyl)methanone?
[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(2,6-dimethoxyphenyl)methanone has a molecular weight of 431.95 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(2,6-dimethoxyphenyl)methanone is sourced from PubChem (CID 2796191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).