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

C14H20ClN3O2S — CID 71894683

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-3-[2-(2-oxoazepan-1-yl)ethyl]urea
SMILESO=C(NCCN1CCCCCC1=O)NCc1ccc(Cl)s1
InChIInChI=1S/C14H20ClN3O2S/c15-12-6-5-11(21-12)10-17-14(20)16-7-9-18-8-3-1-2-4-13(18)19/h5-6H,1-4,7-10H2,(H2,16,17,20)
InChIKeyVRJNKKRSJDSJRN-UHFFFAOYSA-N
MW329.85 g/mol
LogP2.60
Rot. Bonds5

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

1-[(5-chlorothiophen-2-yl)methyl]-3-[2-(2-oxoazepan-1-yl)ethyl]urea (PubChem CID 71894683) has the molecular formula C14H20ClN3O2S and a molecular weight of 329.85 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-3-[2-(2-oxoazepan-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-3-[2-(2-oxoazepan-1-yl)ethyl]urea
PubChem CID71894683
Molecular FormulaC14H20ClN3O2S
Molecular Weight329.85 g/mol
Exact Mass329.10
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-3-[2-(2-oxoazepan-1-yl)ethyl]urea
SMILESO=C(NCCN1CCCCCC1=O)NCc1ccc(Cl)s1
InChIInChI=1S/C14H20ClN3O2S/c15-12-6-5-11(21-12)10-17-14(20)16-7-9-18-8-3-1-2-4-13(18)19/h5-6H,1-4,7-10H2,(H2,16,17,20)
InChIKeyVRJNKKRSJDSJRN-UHFFFAOYSA-N
XLogP2.60
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-[2-(2-oxoazepan-1-yl)ethyl]urea?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-[2-(2-oxoazepan-1-yl)ethyl]urea (CID 71894683) is 1-[(5-chlorothiophen-2-yl)methyl]-3-[2-(2-oxoazepan-1-yl)ethyl]urea.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-3-[2-(2-oxoazepan-1-yl)ethyl]urea?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-3-[2-(2-oxoazepan-1-yl)ethyl]urea is O=C(NCCN1CCCCCC1=O)NCc1ccc(Cl)s1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-3-[2-(2-oxoazepan-1-yl)ethyl]urea?
The InChIKey is VRJNKKRSJDSJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2S/c15-12-6-5-11(21-12)10-17-14(20)16-7-9-18-8-3-1-2-4-13(18)19/h5-6H,1-4,7-10H2,(H2,16,17,20).
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-3-[2-(2-oxoazepan-1-yl)ethyl]urea?
1-[(5-chlorothiophen-2-yl)methyl]-3-[2-(2-oxoazepan-1-yl)ethyl]urea has a molecular weight of 329.85 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-3-[2-(2-oxoazepan-1-yl)ethyl]urea is sourced from PubChem (CID 71894683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).