1,4-diazepan-1-yl(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone

C18H20N2OS — CID 119415545

IUPAC1,4-diazepan-1-yl(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone
SMILESO=C(c1cc2c(s1)-c1ccccc1CC2)N1CCCNCC1
InChIInChI=1S/C18H20N2OS/c21-18(20-10-3-8-19-9-11-20)16-12-14-7-6-13-4-1-2-5-15(13)17(14)22-16/h1-2,4-5,12,19H,3,6-11H2
InChIKeyMDGGHWWIPOGPPO-UHFFFAOYSA-N
MW312.44 g/mol
LogP2.95
Rot. Bonds1

About 1,4-diazepan-1-yl(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone

1,4-diazepan-1-yl(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone (PubChem CID 119415545) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is 1,4-diazepan-1-yl(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone
PubChem CID119415545
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC Name1,4-diazepan-1-yl(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone
SMILESO=C(c1cc2c(s1)-c1ccccc1CC2)N1CCCNCC1
InChIInChI=1S/C18H20N2OS/c21-18(20-10-3-8-19-9-11-20)16-12-14-7-6-13-4-1-2-5-15(13)17(14)22-16/h1-2,4-5,12,19H,3,6-11H2
InChIKeyMDGGHWWIPOGPPO-UHFFFAOYSA-N
XLogP2.95
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4,5-dihydrobenzo[g][1]benzothiol-2-yl-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119561069
4,5-dihydrobenzo[g][1]benzothiol-2-yl-(2,6-dimethylmorpholin-4-yl)methanone
CID 24559354
4,5-dihydrobenzo[g][1]benzothiol-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 34452106
1,4-diazepan-1-yl(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone
CID 119415407
1,4-diazepan-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 119418449
(4-benzylpiperazin-4-ium-1-yl)-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone
CID 7214642
[4-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 51144850
(4-benzylsulfonylpiperazin-1-yl)-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone
CID 27757222
N-[4-(pyrrolidine-1-carbonyl)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 46533370
4,5-dihydrobenzo[g][1]benzothiol-2-yl-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 27852627
1,4-diazepan-1-yl-(4,5-dibromothiophen-2-yl)methanone
CID 78981250
N-methyl-N-piperidin-4-yl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 119442212

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone?
The IUPAC name of 1,4-diazepan-1-yl(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone (CID 119415545) is 1,4-diazepan-1-yl(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone.
What is the SMILES notation for 1,4-diazepan-1-yl(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone?
The canonical SMILES for 1,4-diazepan-1-yl(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone is O=C(c1cc2c(s1)-c1ccccc1CC2)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone?
The InChIKey is MDGGHWWIPOGPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2OS/c21-18(20-10-3-8-19-9-11-20)16-12-14-7-6-13-4-1-2-5-15(13)17(14)22-16/h1-2,4-5,12,19H,3,6-11H2.
What are the key properties of 1,4-diazepan-1-yl(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone?
1,4-diazepan-1-yl(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone has a molecular weight of 312.44 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone is sourced from PubChem (CID 119415545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).