N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide

C20H31N3OS — CID 119941680

IUPACN-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide
SMILESO=C(CC1CSCCN1)NCc1ccc(CN2CCCCCC2)cc1
InChIInChI=1S/C20H31N3OS/c24-20(13-19-16-25-12-9-21-19)22-14-17-5-7-18(8-6-17)15-23-10-3-1-2-4-11-23/h5-8,19,21H,1-4,9-16H2,(H,22,24)
InChIKeyVNZXXTJWRRDALR-UHFFFAOYSA-N
MW361.56 g/mol
LogP2.77
Rot. Bonds6

About N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide

N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide (PubChem CID 119941680) has the molecular formula C20H31N3OS and a molecular weight of 361.56 g/mol. Its IUPAC name is N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide.

Molecular Properties

Compound NameN-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide
PubChem CID119941680
Molecular FormulaC20H31N3OS
Molecular Weight361.56 g/mol
Exact Mass361.22
IUPAC NameN-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide
SMILESO=C(CC1CSCCN1)NCc1ccc(CN2CCCCCC2)cc1
InChIInChI=1S/C20H31N3OS/c24-20(13-19-16-25-12-9-21-19)22-14-17-5-7-18(8-6-17)15-23-10-3-1-2-4-11-23/h5-8,19,21H,1-4,9-16H2,(H,22,24)
InChIKeyVNZXXTJWRRDALR-UHFFFAOYSA-N
XLogP2.77
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.56
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride
CID 119940823
N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide
CID 119941144
N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide
CID 119940864
N-[(4-methylphenyl)methyl]-2-thiomorpholin-3-ylacetamide
CID 66422601
2-thiomorpholin-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide;hydrochloride
CID 119935770
N-(2-piperidin-1-ylethyl)-2-thiomorpholin-3-ylacetamide
CID 66422483
2-thiomorpholin-3-yl-N-(thiophen-3-ylmethyl)acetamide
CID 66422898
N-[(4-pyrazol-1-ylphenyl)methyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119936845
2-thiomorpholin-3-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
CID 119941653
N-[[4-(phenoxymethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119936591
2-thiomorpholin-3-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide;dihydrochloride
CID 119941652
N-[[4-(diethylsulfamoyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide
CID 119935574

Frequently Asked Questions

What is the IUPAC name of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide?
The IUPAC name of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide (CID 119941680) is N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide.
What is the SMILES notation for N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide?
The canonical SMILES for N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide is O=C(CC1CSCCN1)NCc1ccc(CN2CCCCCC2)cc1.
What is the InChIKey of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide?
The InChIKey is VNZXXTJWRRDALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3OS/c24-20(13-19-16-25-12-9-21-19)22-14-17-5-7-18(8-6-17)15-23-10-3-1-2-4-11-23/h5-8,19,21H,1-4,9-16H2,(H,22,24).
What are the key properties of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide?
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide has a molecular weight of 361.56 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide is sourced from PubChem (CID 119941680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).