1,3-benzothiazol-5-yl-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]methanone

C19H21N3O2S — CID 134704458

IUPAC1,3-benzothiazol-5-yl-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1ccc(CN2CCCN(C(=O)c3ccc4scnc4c3)CC2)o1
InChIInChI=1S/C19H21N3O2S/c1-14-3-5-16(24-14)12-21-7-2-8-22(10-9-21)19(23)15-4-6-18-17(11-15)20-13-25-18/h3-6,11,13H,2,7-10,12H2,1H3
InChIKeyJJARGTWRTVIWPO-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.55
Rot. Bonds3

About 1,3-benzothiazol-5-yl-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]methanone

1,3-benzothiazol-5-yl-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 134704458) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 1,3-benzothiazol-5-yl-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-5-yl-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID134704458
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name1,3-benzothiazol-5-yl-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1ccc(CN2CCCN(C(=O)c3ccc4scnc4c3)CC2)o1
InChIInChI=1S/C19H21N3O2S/c1-14-3-5-16(24-14)12-21-7-2-8-22(10-9-21)19(23)15-4-6-18-17(11-15)20-13-25-18/h3-6,11,13H,2,7-10,12H2,1H3
InChIKeyJJARGTWRTVIWPO-UHFFFAOYSA-N
XLogP3.55
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
1,3-benzothiazol-6-yl-[4-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 135100239
(4-methoxy-2-pyridinyl)-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 134706142
(1,5-dimethylindol-2-yl)-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 134706914
(3,4-dichlorophenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 110423059
2-(4-methoxyphenyl)-1-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 134706431
1-benzothiophen-5-yl-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70737964
(3-bromo-4-methoxyphenyl)-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 3549117
1,3-benzothiazol-5-yl-[2-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 95872634
[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
CID 138807569
[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(1,3-benzothiazol-5-yl)methanone
CID 134706093
(4-chloro-3-methylphenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70719369

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-5-yl-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of 1,3-benzothiazol-5-yl-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]methanone (CID 134704458) is 1,3-benzothiazol-5-yl-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for 1,3-benzothiazol-5-yl-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for 1,3-benzothiazol-5-yl-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]methanone is Cc1ccc(CN2CCCN(C(=O)c3ccc4scnc4c3)CC2)o1.
What is the InChIKey of 1,3-benzothiazol-5-yl-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is JJARGTWRTVIWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-14-3-5-16(24-14)12-21-7-2-8-22(10-9-21)19(23)15-4-6-18-17(11-15)20-13-25-18/h3-6,11,13H,2,7-10,12H2,1H3.
What are the key properties of 1,3-benzothiazol-5-yl-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]methanone?
1,3-benzothiazol-5-yl-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 355.46 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-5-yl-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 134704458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).