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

C20H27N3OS2 — CID 3808146

IUPACN-[4-[[4-[(5-methylsulfanylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide
SMILESCSc1ccc(CN2CCCN(Cc3ccc(NC(C)=O)cc3)CC2)s1
InChIInChI=1S/C20H27N3OS2/c1-16(24)21-18-6-4-17(5-7-18)14-22-10-3-11-23(13-12-22)15-19-8-9-20(25-2)26-19/h4-9H,3,10-15H2,1-2H3,(H,21,24)
InChIKeyTUJORSUFFWRIMZ-UHFFFAOYSA-N
MW389.59 g/mol
LogP4.14
Rot. Bonds6

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

N-[4-[[4-[(5-methylsulfanylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide (PubChem CID 3808146) has the molecular formula C20H27N3OS2 and a molecular weight of 389.59 g/mol. Its IUPAC name is N-[4-[[4-[(5-methylsulfanylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-[(5-methylsulfanylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide
PubChem CID3808146
Molecular FormulaC20H27N3OS2
Molecular Weight389.59 g/mol
Exact Mass389.16
IUPAC NameN-[4-[[4-[(5-methylsulfanylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide
SMILESCSc1ccc(CN2CCCN(Cc3ccc(NC(C)=O)cc3)CC2)s1
InChIInChI=1S/C20H27N3OS2/c1-16(24)21-18-6-4-17(5-7-18)14-22-10-3-11-23(13-12-22)15-19-8-9-20(25-2)26-19/h4-9H,3,10-15H2,1-2H3,(H,21,24)
InChIKeyTUJORSUFFWRIMZ-UHFFFAOYSA-N
XLogP4.14
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.59
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[(5-methylsulfanylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[[4-[(5-methylsulfanylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide (CID 3808146) is N-[4-[[4-[(5-methylsulfanylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[4-[(5-methylsulfanylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[4-[(5-methylsulfanylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide is CSc1ccc(CN2CCCN(Cc3ccc(NC(C)=O)cc3)CC2)s1.
What is the InChIKey of N-[4-[[4-[(5-methylsulfanylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide?
The InChIKey is TUJORSUFFWRIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS2/c1-16(24)21-18-6-4-17(5-7-18)14-22-10-3-11-23(13-12-22)15-19-8-9-20(25-2)26-19/h4-9H,3,10-15H2,1-2H3,(H,21,24).
What are the key properties of N-[4-[[4-[(5-methylsulfanylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide?
N-[4-[[4-[(5-methylsulfanylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide has a molecular weight of 389.59 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[(5-methylsulfanylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 3808146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).