(5-bromothiophen-3-yl)-[4-(2-chloroethyl)-1,4-diazepan-1-yl]methanone

C12H16BrClN2OS — CID 107965875

IUPAC(5-bromothiophen-3-yl)-[4-(2-chloroethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1csc(Br)c1)N1CCCN(CCCl)CC1
InChIInChI=1S/C12H16BrClN2OS/c13-11-8-10(9-18-11)12(17)16-4-1-3-15(5-2-14)6-7-16/h8-9H,1-7H2
InChIKeyYFKMVCJGQSMZMT-UHFFFAOYSA-N
MW351.70 g/mol
LogP2.90
Rot. Bonds3

About (5-bromothiophen-3-yl)-[4-(2-chloroethyl)-1,4-diazepan-1-yl]methanone

(5-bromothiophen-3-yl)-[4-(2-chloroethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 107965875) has the molecular formula C12H16BrClN2OS and a molecular weight of 351.70 g/mol. Its IUPAC name is (5-bromothiophen-3-yl)-[4-(2-chloroethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(5-bromothiophen-3-yl)-[4-(2-chloroethyl)-1,4-diazepan-1-yl]methanone
PubChem CID107965875
Molecular FormulaC12H16BrClN2OS
Molecular Weight351.70 g/mol
Exact Mass349.99
IUPAC Name(5-bromothiophen-3-yl)-[4-(2-chloroethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1csc(Br)c1)N1CCCN(CCCl)CC1
InChIInChI=1S/C12H16BrClN2OS/c13-11-8-10(9-18-11)12(17)16-4-1-3-15(5-2-14)6-7-16/h8-9H,1-7H2
InChIKeyYFKMVCJGQSMZMT-UHFFFAOYSA-N
XLogP2.90
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.70
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,5-dibromophenyl)methanone
CID 107974803
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,5-dibromothiophen-3-yl)methanone
CID 114021796
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone
CID 63394698
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 63394874
(5-bromothiophen-3-yl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 38987721
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(5-methylfuran-3-yl)methanone
CID 114823106
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(4-propan-2-ylphenyl)methanone
CID 63394284
3-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 63394832
(4-bromophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone
CID 63395617
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 63394328
(5-bromothiophen-3-yl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 60739680
[4-(2-chloroethyl)piperazin-1-yl]-thiophen-3-ylmethanone
CID 63395349

Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-3-yl)-[4-(2-chloroethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (5-bromothiophen-3-yl)-[4-(2-chloroethyl)-1,4-diazepan-1-yl]methanone (CID 107965875) is (5-bromothiophen-3-yl)-[4-(2-chloroethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (5-bromothiophen-3-yl)-[4-(2-chloroethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (5-bromothiophen-3-yl)-[4-(2-chloroethyl)-1,4-diazepan-1-yl]methanone is O=C(c1csc(Br)c1)N1CCCN(CCCl)CC1.
What is the InChIKey of (5-bromothiophen-3-yl)-[4-(2-chloroethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is YFKMVCJGQSMZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClN2OS/c13-11-8-10(9-18-11)12(17)16-4-1-3-15(5-2-14)6-7-16/h8-9H,1-7H2.
What are the key properties of (5-bromothiophen-3-yl)-[4-(2-chloroethyl)-1,4-diazepan-1-yl]methanone?
(5-bromothiophen-3-yl)-[4-(2-chloroethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 351.70 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-3-yl)-[4-(2-chloroethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 107965875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).