1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[2-(2-oxoazepan-1-yl)ethyl]urea

C15H22ClN3O2S — CID 71894741

IUPAC1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[2-(2-oxoazepan-1-yl)ethyl]urea
SMILESCC(NC(=O)NCCN1CCCCCC1=O)c1ccc(Cl)s1
InChIInChI=1S/C15H22ClN3O2S/c1-11(12-6-7-13(16)22-12)18-15(21)17-8-10-19-9-4-2-3-5-14(19)20/h6-7,11H,2-5,8-10H2,1H3,(H2,17,18,21)
InChIKeyWZSFVPUIOFEDGR-UHFFFAOYSA-N
MW343.88 g/mol
LogP3.16
Rot. Bonds5

About 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[2-(2-oxoazepan-1-yl)ethyl]urea

1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[2-(2-oxoazepan-1-yl)ethyl]urea (PubChem CID 71894741) has the molecular formula C15H22ClN3O2S and a molecular weight of 343.88 g/mol. Its IUPAC name is 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[2-(2-oxoazepan-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[2-(2-oxoazepan-1-yl)ethyl]urea
PubChem CID71894741
Molecular FormulaC15H22ClN3O2S
Molecular Weight343.88 g/mol
Exact Mass343.11
IUPAC Name1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[2-(2-oxoazepan-1-yl)ethyl]urea
SMILESCC(NC(=O)NCCN1CCCCCC1=O)c1ccc(Cl)s1
InChIInChI=1S/C15H22ClN3O2S/c1-11(12-6-7-13(16)22-12)18-15(21)17-8-10-19-9-4-2-3-5-14(19)20/h6-7,11H,2-5,8-10H2,1H3,(H2,17,18,21)
InChIKeyWZSFVPUIOFEDGR-UHFFFAOYSA-N
XLogP3.16
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.88
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[2-(2-oxoazepan-1-yl)ethyl]urea?
The IUPAC name of 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[2-(2-oxoazepan-1-yl)ethyl]urea (CID 71894741) is 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[2-(2-oxoazepan-1-yl)ethyl]urea.
What is the SMILES notation for 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[2-(2-oxoazepan-1-yl)ethyl]urea?
The canonical SMILES for 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[2-(2-oxoazepan-1-yl)ethyl]urea is CC(NC(=O)NCCN1CCCCCC1=O)c1ccc(Cl)s1.
What is the InChIKey of 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[2-(2-oxoazepan-1-yl)ethyl]urea?
The InChIKey is WZSFVPUIOFEDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O2S/c1-11(12-6-7-13(16)22-12)18-15(21)17-8-10-19-9-4-2-3-5-14(19)20/h6-7,11H,2-5,8-10H2,1H3,(H2,17,18,21).
What are the key properties of 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[2-(2-oxoazepan-1-yl)ethyl]urea?
1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[2-(2-oxoazepan-1-yl)ethyl]urea has a molecular weight of 343.88 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[2-(2-oxoazepan-1-yl)ethyl]urea is sourced from PubChem (CID 71894741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).