1,4-diazepan-1-yl-(4,5-dibromothiophen-2-yl)methanone

C10H12Br2N2OS — CID 78981250

IUPAC1,4-diazepan-1-yl-(4,5-dibromothiophen-2-yl)methanone
SMILESO=C(c1cc(Br)c(Br)s1)N1CCCNCC1
InChIInChI=1S/C10H12Br2N2OS/c11-7-6-8(16-9(7)12)10(15)14-4-1-2-13-3-5-14/h6,13H,1-5H2
InChIKeyDLTBVAZFVSRDKH-UHFFFAOYSA-N
MW368.09 g/mol
LogP2.71
Rot. Bonds1

About 1,4-diazepan-1-yl-(4,5-dibromothiophen-2-yl)methanone

1,4-diazepan-1-yl-(4,5-dibromothiophen-2-yl)methanone (PubChem CID 78981250) has the molecular formula C10H12Br2N2OS and a molecular weight of 368.09 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-(4,5-dibromothiophen-2-yl)methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-(4,5-dibromothiophen-2-yl)methanone
PubChem CID78981250
Molecular FormulaC10H12Br2N2OS
Molecular Weight368.09 g/mol
Exact Mass365.90
IUPAC Name1,4-diazepan-1-yl-(4,5-dibromothiophen-2-yl)methanone
SMILESO=C(c1cc(Br)c(Br)s1)N1CCCNCC1
InChIInChI=1S/C10H12Br2N2OS/c11-7-6-8(16-9(7)12)10(15)14-4-1-2-13-3-5-14/h6,13H,1-5H2
InChIKeyDLTBVAZFVSRDKH-UHFFFAOYSA-N
XLogP2.71
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.09
LogP ≤ 52.71
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
1,4-diazepan-1-yl(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone
CID 119415407
2-[4-(4,5-dibromothiophene-2-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 62824462
(4,5-dibromothiophen-2-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43390963
(4,5-dibromothiophen-2-yl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 78967348
(4,5-dibromothiophen-2-yl)-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 79036661
(2-bromophenyl)-(1,4-diazepan-1-yl)methanone
CID 16771837
(4,5-dibromothiophen-2-yl)-(4-methoxypiperidin-1-yl)methanone
CID 47131293
1,4-diazepan-1-yl(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone
CID 119415545
1,4-diazepan-1-yl-(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazol-5-yl)methanone;hydrochloride
CID 119416965
(4,5-dibromothiophen-2-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79030031
(4,5-dibromothiophen-2-yl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114678693

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-(4,5-dibromothiophen-2-yl)methanone?
The IUPAC name of 1,4-diazepan-1-yl-(4,5-dibromothiophen-2-yl)methanone (CID 78981250) is 1,4-diazepan-1-yl-(4,5-dibromothiophen-2-yl)methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-(4,5-dibromothiophen-2-yl)methanone?
The canonical SMILES for 1,4-diazepan-1-yl-(4,5-dibromothiophen-2-yl)methanone is O=C(c1cc(Br)c(Br)s1)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl-(4,5-dibromothiophen-2-yl)methanone?
The InChIKey is DLTBVAZFVSRDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Br2N2OS/c11-7-6-8(16-9(7)12)10(15)14-4-1-2-13-3-5-14/h6,13H,1-5H2.
What are the key properties of 1,4-diazepan-1-yl-(4,5-dibromothiophen-2-yl)methanone?
1,4-diazepan-1-yl-(4,5-dibromothiophen-2-yl)methanone has a molecular weight of 368.09 g/mol, XLogP of 2.71, 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-dibromothiophen-2-yl)methanone is sourced from PubChem (CID 78981250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).