3-[3-(azepan-1-yl)-3-oxopropyl]-1-[(5-chlorothiophen-2-yl)methyl]-1-methylurea

C16H24ClN3O2S — CID 51129449

IUPAC3-[3-(azepan-1-yl)-3-oxopropyl]-1-[(5-chlorothiophen-2-yl)methyl]-1-methylurea
SMILESCN(Cc1ccc(Cl)s1)C(=O)NCCC(=O)N1CCCCCC1
InChIInChI=1S/C16H24ClN3O2S/c1-19(12-13-6-7-14(17)23-13)16(22)18-9-8-15(21)20-10-4-2-3-5-11-20/h6-7H,2-5,8-12H2,1H3,(H,18,22)
InChIKeyMEUPAYCTSVKDBH-UHFFFAOYSA-N
MW357.91 g/mol
LogP3.34
Rot. Bonds5

About 3-[3-(azepan-1-yl)-3-oxopropyl]-1-[(5-chlorothiophen-2-yl)methyl]-1-methylurea

3-[3-(azepan-1-yl)-3-oxopropyl]-1-[(5-chlorothiophen-2-yl)methyl]-1-methylurea (PubChem CID 51129449) has the molecular formula C16H24ClN3O2S and a molecular weight of 357.91 g/mol. Its IUPAC name is 3-[3-(azepan-1-yl)-3-oxopropyl]-1-[(5-chlorothiophen-2-yl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-[3-(azepan-1-yl)-3-oxopropyl]-1-[(5-chlorothiophen-2-yl)methyl]-1-methylurea
PubChem CID51129449
Molecular FormulaC16H24ClN3O2S
Molecular Weight357.91 g/mol
Exact Mass357.13
IUPAC Name3-[3-(azepan-1-yl)-3-oxopropyl]-1-[(5-chlorothiophen-2-yl)methyl]-1-methylurea
SMILESCN(Cc1ccc(Cl)s1)C(=O)NCCC(=O)N1CCCCCC1
InChIInChI=1S/C16H24ClN3O2S/c1-19(12-13-6-7-14(17)23-13)16(22)18-9-8-15(21)20-10-4-2-3-5-11-20/h6-7H,2-5,8-12H2,1H3,(H,18,22)
InChIKeyMEUPAYCTSVKDBH-UHFFFAOYSA-N
XLogP3.34
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.91
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(azepan-1-yl)-3-oxopropyl]-1-[(5-chlorothiophen-2-yl)methyl]-1-methylurea?
The IUPAC name of 3-[3-(azepan-1-yl)-3-oxopropyl]-1-[(5-chlorothiophen-2-yl)methyl]-1-methylurea (CID 51129449) is 3-[3-(azepan-1-yl)-3-oxopropyl]-1-[(5-chlorothiophen-2-yl)methyl]-1-methylurea.
What is the SMILES notation for 3-[3-(azepan-1-yl)-3-oxopropyl]-1-[(5-chlorothiophen-2-yl)methyl]-1-methylurea?
The canonical SMILES for 3-[3-(azepan-1-yl)-3-oxopropyl]-1-[(5-chlorothiophen-2-yl)methyl]-1-methylurea is CN(Cc1ccc(Cl)s1)C(=O)NCCC(=O)N1CCCCCC1.
What is the InChIKey of 3-[3-(azepan-1-yl)-3-oxopropyl]-1-[(5-chlorothiophen-2-yl)methyl]-1-methylurea?
The InChIKey is MEUPAYCTSVKDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O2S/c1-19(12-13-6-7-14(17)23-13)16(22)18-9-8-15(21)20-10-4-2-3-5-11-20/h6-7H,2-5,8-12H2,1H3,(H,18,22).
What are the key properties of 3-[3-(azepan-1-yl)-3-oxopropyl]-1-[(5-chlorothiophen-2-yl)methyl]-1-methylurea?
3-[3-(azepan-1-yl)-3-oxopropyl]-1-[(5-chlorothiophen-2-yl)methyl]-1-methylurea has a molecular weight of 357.91 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(azepan-1-yl)-3-oxopropyl]-1-[(5-chlorothiophen-2-yl)methyl]-1-methylurea is sourced from PubChem (CID 51129449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).