1,3-benzothiazol-6-yl-[4-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone

C18H20N4OS2 — CID 135100239

IUPAC1,3-benzothiazol-6-yl-[4-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1csc(CN2CCCN(C(=O)c3ccc4ncsc4c3)CC2)n1
InChIInChI=1S/C18H20N4OS2/c1-13-11-24-17(20-13)10-21-5-2-6-22(8-7-21)18(23)14-3-4-15-16(9-14)25-12-19-15/h3-4,9,11-12H,2,5-8,10H2,1H3
InChIKeyMQZAPJPXXLTFDB-UHFFFAOYSA-N
MW372.52 g/mol
LogP3.41
Rot. Bonds3

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

1,3-benzothiazol-6-yl-[4-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 135100239) has the molecular formula C18H20N4OS2 and a molecular weight of 372.52 g/mol. Its IUPAC name is 1,3-benzothiazol-6-yl-[4-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-6-yl-[4-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID135100239
Molecular FormulaC18H20N4OS2
Molecular Weight372.52 g/mol
Exact Mass372.11
IUPAC Name1,3-benzothiazol-6-yl-[4-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1csc(CN2CCCN(C(=O)c3ccc4ncsc4c3)CC2)n1
InChIInChI=1S/C18H20N4OS2/c1-13-11-24-17(20-13)10-21-5-2-6-22(8-7-21)18(23)14-3-4-15-16(9-14)25-12-19-15/h3-4,9,11-12H,2,5-8,10H2,1H3
InChIKeyMQZAPJPXXLTFDB-UHFFFAOYSA-N
XLogP3.41
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.52
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-benzothiazol-6-yl-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 134699967
(3,4-dimethylphenyl)-[4-[(4-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]methanone;hydrochloride
CID 121067580
(3-fluorophenyl)-[4-[(4-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]methanone;hydrochloride
CID 71780114
1,3-benzothiazol-5-yl-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 134704458
[4-[(4-methyl-1,3-thiazol-2-yl)methoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 121094251
1,3-benzothiazol-6-yl-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 122333254
1,3-benzothiazol-6-yl-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 122332753
1,3-benzothiazol-6-yl-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538890
1,3-benzothiazol-6-yl-[4-(methylamino)piperidin-1-yl]methanone
CID 119562736
1,3-benzothiazol-6-yl-(4-phenylpiperazin-1-yl)methanone
CID 2496275
1,3-benzothiazol-6-yl-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 2102399
1-(1,3-benzothiazole-6-carbonyl)-4-methylpiperidine-4-carboxylic acid
CID 63123521

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-6-yl-[4-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of 1,3-benzothiazol-6-yl-[4-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone (CID 135100239) is 1,3-benzothiazol-6-yl-[4-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for 1,3-benzothiazol-6-yl-[4-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for 1,3-benzothiazol-6-yl-[4-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone is Cc1csc(CN2CCCN(C(=O)c3ccc4ncsc4c3)CC2)n1.
What is the InChIKey of 1,3-benzothiazol-6-yl-[4-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is MQZAPJPXXLTFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4OS2/c1-13-11-24-17(20-13)10-21-5-2-6-22(8-7-21)18(23)14-3-4-15-16(9-14)25-12-19-15/h3-4,9,11-12H,2,5-8,10H2,1H3.
What are the key properties of 1,3-benzothiazol-6-yl-[4-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone?
1,3-benzothiazol-6-yl-[4-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 372.52 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-6-yl-[4-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 135100239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).