N-(2-chlorophenyl)-2-[4-[(5-methylsulfanylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]acetamide

C19H24ClN3OS2 — CID 3868709

IUPACN-(2-chlorophenyl)-2-[4-[(5-methylsulfanylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]acetamide
SMILESCSc1ccc(CN2CCCN(CC(=O)Nc3ccccc3Cl)CC2)s1
InChIInChI=1S/C19H24ClN3OS2/c1-25-19-8-7-15(26-19)13-22-9-4-10-23(12-11-22)14-18(24)21-17-6-3-2-5-16(17)20/h2-3,5-8H,4,9-14H2,1H3,(H,21,24)
InChIKeyMIMJUEKPIPAHGY-UHFFFAOYSA-N
MW410.01 g/mol
LogP4.27
Rot. Bonds6

About N-(2-chlorophenyl)-2-[4-[(5-methylsulfanylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]acetamide

N-(2-chlorophenyl)-2-[4-[(5-methylsulfanylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]acetamide (PubChem CID 3868709) has the molecular formula C19H24ClN3OS2 and a molecular weight of 410.01 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[4-[(5-methylsulfanylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[4-[(5-methylsulfanylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]acetamide
PubChem CID3868709
Molecular FormulaC19H24ClN3OS2
Molecular Weight410.01 g/mol
Exact Mass409.10
IUPAC NameN-(2-chlorophenyl)-2-[4-[(5-methylsulfanylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]acetamide
SMILESCSc1ccc(CN2CCCN(CC(=O)Nc3ccccc3Cl)CC2)s1
InChIInChI=1S/C19H24ClN3OS2/c1-25-19-8-7-15(26-19)13-22-9-4-10-23(12-11-22)14-18(24)21-17-6-3-2-5-16(17)20/h2-3,5-8H,4,9-14H2,1H3,(H,21,24)
InChIKeyMIMJUEKPIPAHGY-UHFFFAOYSA-N
XLogP4.27
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.01
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[4-[(5-methylsulfanylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[4-[(5-methylsulfanylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]acetamide (CID 3868709) is N-(2-chlorophenyl)-2-[4-[(5-methylsulfanylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[4-[(5-methylsulfanylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[4-[(5-methylsulfanylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]acetamide is CSc1ccc(CN2CCCN(CC(=O)Nc3ccccc3Cl)CC2)s1.
What is the InChIKey of N-(2-chlorophenyl)-2-[4-[(5-methylsulfanylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is MIMJUEKPIPAHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3OS2/c1-25-19-8-7-15(26-19)13-22-9-4-10-23(12-11-22)14-18(24)21-17-6-3-2-5-16(17)20/h2-3,5-8H,4,9-14H2,1H3,(H,21,24).
What are the key properties of N-(2-chlorophenyl)-2-[4-[(5-methylsulfanylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]acetamide?
N-(2-chlorophenyl)-2-[4-[(5-methylsulfanylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 410.01 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[4-[(5-methylsulfanylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 3868709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).