2-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6-methyl-1,3-benzothiazole

C16H21N3O2S2 — CID 154582853

IUPAC2-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6-methyl-1,3-benzothiazole
SMILESCc1ccc2nc(N3CCCN(S(=O)(=O)C4CC4)CC3)sc2c1
InChIInChI=1S/C16H21N3O2S2/c1-12-3-6-14-15(11-12)22-16(17-14)18-7-2-8-19(10-9-18)23(20,21)13-4-5-13/h3,6,11,13H,2,4-5,7-10H2,1H3
InChIKeyFNJNAQPOAKVFLX-UHFFFAOYSA-N
MW351.50 g/mol
LogP2.61
Rot. Bonds3

About 2-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6-methyl-1,3-benzothiazole

2-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6-methyl-1,3-benzothiazole (PubChem CID 154582853) has the molecular formula C16H21N3O2S2 and a molecular weight of 351.50 g/mol. Its IUPAC name is 2-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6-methyl-1,3-benzothiazole
PubChem CID154582853
Molecular FormulaC16H21N3O2S2
Molecular Weight351.50 g/mol
Exact Mass351.11
IUPAC Name2-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6-methyl-1,3-benzothiazole
SMILESCc1ccc2nc(N3CCCN(S(=O)(=O)C4CC4)CC3)sc2c1
InChIInChI=1S/C16H21N3O2S2/c1-12-3-6-14-15(11-12)22-16(17-14)18-7-2-8-19(10-9-18)23(20,21)13-4-5-13/h3,6,11,13H,2,4-5,7-10H2,1H3
InChIKeyFNJNAQPOAKVFLX-UHFFFAOYSA-N
XLogP2.61
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6-methoxy-1,3-benzothiazole
CID 154581253
6-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)-1,3-benzothiazole
CID 171702282
cyclohexyl-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 18575569
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16830075
[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 90611653
1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-ol
CID 154580774
6-ethyl-2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzothiazole
CID 108781505
N-methyl-N-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]cyclopropanecarboxamide
CID 171328840
N-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-3-yl]acetamide
CID 171335662
[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-3-yl]-morpholin-4-ylmethanone
CID 90611663
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-methylsulfonyl-1,3-benzothiazole
CID 121081825
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole
CID 32678854

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6-methyl-1,3-benzothiazole?
The IUPAC name of 2-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6-methyl-1,3-benzothiazole (CID 154582853) is 2-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6-methyl-1,3-benzothiazole.
What is the SMILES notation for 2-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6-methyl-1,3-benzothiazole?
The canonical SMILES for 2-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6-methyl-1,3-benzothiazole is Cc1ccc2nc(N3CCCN(S(=O)(=O)C4CC4)CC3)sc2c1.
What is the InChIKey of 2-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6-methyl-1,3-benzothiazole?
The InChIKey is FNJNAQPOAKVFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S2/c1-12-3-6-14-15(11-12)22-16(17-14)18-7-2-8-19(10-9-18)23(20,21)13-4-5-13/h3,6,11,13H,2,4-5,7-10H2,1H3.
What are the key properties of 2-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6-methyl-1,3-benzothiazole?
2-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6-methyl-1,3-benzothiazole has a molecular weight of 351.50 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6-methyl-1,3-benzothiazole is sourced from PubChem (CID 154582853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).