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

C16H21N3O3S2 — CID 154581253

IUPAC2-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6-methoxy-1,3-benzothiazole
SMILESCOc1ccc2nc(N3CCCN(S(=O)(=O)C4CC4)CC3)sc2c1
InChIInChI=1S/C16H21N3O3S2/c1-22-12-3-6-14-15(11-12)23-16(17-14)18-7-2-8-19(10-9-18)24(20,21)13-4-5-13/h3,6,11,13H,2,4-5,7-10H2,1H3
InChIKeyIPGFKPJREQHMHO-UHFFFAOYSA-N
MW367.50 g/mol
LogP2.31
Rot. Bonds4

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

2-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6-methoxy-1,3-benzothiazole (PubChem CID 154581253) has the molecular formula C16H21N3O3S2 and a molecular weight of 367.50 g/mol. Its IUPAC name is 2-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6-methoxy-1,3-benzothiazole.

Molecular Properties

Compound Name2-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6-methoxy-1,3-benzothiazole
PubChem CID154581253
Molecular FormulaC16H21N3O3S2
Molecular Weight367.50 g/mol
Exact Mass367.10
IUPAC Name2-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6-methoxy-1,3-benzothiazole
SMILESCOc1ccc2nc(N3CCCN(S(=O)(=O)C4CC4)CC3)sc2c1
InChIInChI=1S/C16H21N3O3S2/c1-22-12-3-6-14-15(11-12)23-16(17-14)18-7-2-8-19(10-9-18)24(20,21)13-4-5-13/h3,6,11,13H,2,4-5,7-10H2,1H3
InChIKeyIPGFKPJREQHMHO-UHFFFAOYSA-N
XLogP2.31
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6-methyl-1,3-benzothiazole
CID 154582853
6-methoxy-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 5205722
(3S)-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxylic acid
CID 94216624
[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 26843236
6-fluoro-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole
CID 16937352
azepan-1-yl-[1-(6-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]methanone
CID 15995116
2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-methoxy-1,3-benzothiazole
CID 16941555
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6-methoxy-1,3-benzothiazole
CID 23728788
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-methylpiperidine-4-carboxamide
CID 71802530
N-methoxy-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90611632
2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,7-dimethyl-1,3-benzothiazole
CID 16941566
(3,5-dimethoxyphenyl)-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538973

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6-methoxy-1,3-benzothiazole?
The IUPAC name of 2-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6-methoxy-1,3-benzothiazole (CID 154581253) is 2-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6-methoxy-1,3-benzothiazole.
What is the SMILES notation for 2-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6-methoxy-1,3-benzothiazole?
The canonical SMILES for 2-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6-methoxy-1,3-benzothiazole is COc1ccc2nc(N3CCCN(S(=O)(=O)C4CC4)CC3)sc2c1.
What is the InChIKey of 2-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6-methoxy-1,3-benzothiazole?
The InChIKey is IPGFKPJREQHMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S2/c1-22-12-3-6-14-15(11-12)23-16(17-14)18-7-2-8-19(10-9-18)24(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-methoxy-1,3-benzothiazole?
2-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6-methoxy-1,3-benzothiazole has a molecular weight of 367.50 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6-methoxy-1,3-benzothiazole is sourced from PubChem (CID 154581253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).