1,4-diazepan-1-yl(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone

C16H24N2OS — CID 119415407

IUPAC1,4-diazepan-1-yl(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone
SMILESO=C(c1cc2c(s1)CCCCCC2)N1CCCNCC1
InChIInChI=1S/C16H24N2OS/c19-16(18-10-5-8-17-9-11-18)15-12-13-6-3-1-2-4-7-14(13)20-15/h12,17H,1-11H2
InChIKeyGORKOUMCEFRIMA-UHFFFAOYSA-N
MW292.45 g/mol
LogP2.84
Rot. Bonds1

About 1,4-diazepan-1-yl(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone

1,4-diazepan-1-yl(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone (PubChem CID 119415407) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 1,4-diazepan-1-yl(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone
PubChem CID119415407
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name1,4-diazepan-1-yl(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone
SMILESO=C(c1cc2c(s1)CCCCCC2)N1CCCNCC1
InChIInChI=1S/C16H24N2OS/c19-16(18-10-5-8-17-9-11-18)15-12-13-6-3-1-2-4-7-14(13)20-15/h12,17H,1-11H2
InChIKeyGORKOUMCEFRIMA-UHFFFAOYSA-N
XLogP2.84
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,4-diazepan-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 119418449
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl(pyrrolidin-1-yl)methanone
CID 60644343
4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,4-diazepan-2-one
CID 62896462
pyrrolidin-1-yl-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 55527772
6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl(piperazin-1-yl)methanone
CID 82511811
4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 80703397
(4-hydroxy-4-methylpiperidin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 80707284
phenyl-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 7792036
(4-aminopiperidin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43556243
1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119250756
4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 110878490
1,4-diazepan-1-yl(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone
CID 119415545

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone?
The IUPAC name of 1,4-diazepan-1-yl(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone (CID 119415407) is 1,4-diazepan-1-yl(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone.
What is the SMILES notation for 1,4-diazepan-1-yl(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone?
The canonical SMILES for 1,4-diazepan-1-yl(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone is O=C(c1cc2c(s1)CCCCCC2)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone?
The InChIKey is GORKOUMCEFRIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c19-16(18-10-5-8-17-9-11-18)15-12-13-6-3-1-2-4-7-14(13)20-15/h12,17H,1-11H2.
What are the key properties of 1,4-diazepan-1-yl(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone?
1,4-diazepan-1-yl(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone has a molecular weight of 292.45 g/mol, XLogP of 2.84, 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(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone is sourced from PubChem (CID 119415407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).