(2,5-dibromothiophen-3-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone

C12H16Br2N2O2S — CID 107962375

IUPAC(2,5-dibromothiophen-3-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cc(Br)sc1Br)N1CCCN(CCO)CC1
InChIInChI=1S/C12H16Br2N2O2S/c13-10-8-9(11(14)19-10)12(18)16-3-1-2-15(4-5-16)6-7-17/h8,17H,1-7H2
InChIKeyIOJCIRAQGUJERU-UHFFFAOYSA-N
MW412.15 g/mol
LogP2.41
Rot. Bonds3

About (2,5-dibromothiophen-3-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone

(2,5-dibromothiophen-3-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 107962375) has the molecular formula C12H16Br2N2O2S and a molecular weight of 412.15 g/mol. Its IUPAC name is (2,5-dibromothiophen-3-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2,5-dibromothiophen-3-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
PubChem CID107962375
Molecular FormulaC12H16Br2N2O2S
Molecular Weight412.15 g/mol
Exact Mass409.93
IUPAC Name(2,5-dibromothiophen-3-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cc(Br)sc1Br)N1CCCN(CCO)CC1
InChIInChI=1S/C12H16Br2N2O2S/c13-10-8-9(11(14)19-10)12(18)16-3-1-2-15(4-5-16)6-7-17/h8,17H,1-7H2
InChIKeyIOJCIRAQGUJERU-UHFFFAOYSA-N
XLogP2.41
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.15
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,5-dibromothiophen-3-yl)methanone
CID 114021796
3-[4-(2,5-dibromothiophene-3-carbonyl)piperazin-1-yl]propanoic acid
CID 107949003
(4-bromo-2-sulfanylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107226663
(4,5-dibromothiophen-2-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43390963
(2-chloro-5-sulfanylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107226673
(5-amino-2-bromo-4-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107210164
2-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzoic acid
CID 107214390
(4-fluoro-2-hydroxyphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107015715
(3-bromo-5-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63308549
(2,5-dimethylfuran-3-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63308395
(5-bromofuran-2-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63308791
(3-amino-5-bromophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107210175

Frequently Asked Questions

What is the IUPAC name of (2,5-dibromothiophen-3-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2,5-dibromothiophen-3-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone (CID 107962375) is (2,5-dibromothiophen-3-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2,5-dibromothiophen-3-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2,5-dibromothiophen-3-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone is O=C(c1cc(Br)sc1Br)N1CCCN(CCO)CC1.
What is the InChIKey of (2,5-dibromothiophen-3-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is IOJCIRAQGUJERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2N2O2S/c13-10-8-9(11(14)19-10)12(18)16-3-1-2-15(4-5-16)6-7-17/h8,17H,1-7H2.
What are the key properties of (2,5-dibromothiophen-3-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
(2,5-dibromothiophen-3-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 412.15 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dibromothiophen-3-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 107962375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).