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

C15H22ClN3O2S — CID 51084946

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-[2-(2-oxoazepan-1-yl)ethyl]urea
SMILESCN(Cc1ccc(Cl)s1)C(=O)NCCN1CCCCCC1=O
InChIInChI=1S/C15H22ClN3O2S/c1-18(11-12-6-7-13(16)22-12)15(21)17-8-10-19-9-4-2-3-5-14(19)20/h6-7H,2-5,8-11H2,1H3,(H,17,21)
InChIKeyDUZPJWLMOUINHP-UHFFFAOYSA-N
MW343.88 g/mol
LogP2.95
Rot. Bonds5

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

1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-[2-(2-oxoazepan-1-yl)ethyl]urea (PubChem CID 51084946) has the molecular formula C15H22ClN3O2S and a molecular weight of 343.88 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-[2-(2-oxoazepan-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-[2-(2-oxoazepan-1-yl)ethyl]urea
PubChem CID51084946
Molecular FormulaC15H22ClN3O2S
Molecular Weight343.88 g/mol
Exact Mass343.11
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-[2-(2-oxoazepan-1-yl)ethyl]urea
SMILESCN(Cc1ccc(Cl)s1)C(=O)NCCN1CCCCCC1=O
InChIInChI=1S/C15H22ClN3O2S/c1-18(11-12-6-7-13(16)22-12)15(21)17-8-10-19-9-4-2-3-5-14(19)20/h6-7H,2-5,8-11H2,1H3,(H,17,21)
InChIKeyDUZPJWLMOUINHP-UHFFFAOYSA-N
XLogP2.95
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.88
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-[2-(2-oxoazepan-1-yl)ethyl]urea?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-[2-(2-oxoazepan-1-yl)ethyl]urea (CID 51084946) is 1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-[2-(2-oxoazepan-1-yl)ethyl]urea.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-[2-(2-oxoazepan-1-yl)ethyl]urea?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-[2-(2-oxoazepan-1-yl)ethyl]urea is CN(Cc1ccc(Cl)s1)C(=O)NCCN1CCCCCC1=O.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-[2-(2-oxoazepan-1-yl)ethyl]urea?
The InChIKey is DUZPJWLMOUINHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O2S/c1-18(11-12-6-7-13(16)22-12)15(21)17-8-10-19-9-4-2-3-5-14(19)20/h6-7H,2-5,8-11H2,1H3,(H,17,21).
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-[2-(2-oxoazepan-1-yl)ethyl]urea?
1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-[2-(2-oxoazepan-1-yl)ethyl]urea has a molecular weight of 343.88 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-[2-(2-oxoazepan-1-yl)ethyl]urea is sourced from PubChem (CID 51084946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).