N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-tert-butylsulfanylacetamide

C20H32N2OS — CID 60604979

IUPACN-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-tert-butylsulfanylacetamide
SMILESCC(C)(C)SCC(=O)NCc1cccc(CN2CCCCCC2)c1
InChIInChI=1S/C20H32N2OS/c1-20(2,3)24-16-19(23)21-14-17-9-8-10-18(13-17)15-22-11-6-4-5-7-12-22/h8-10,13H,4-7,11-12,14-16H2,1-3H3,(H,21,23)
InChIKeyRPBFZBKRDNVVRT-UHFFFAOYSA-N
MW348.56 g/mol
LogP4.21
Rot. Bonds6

About N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-tert-butylsulfanylacetamide

N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-tert-butylsulfanylacetamide (PubChem CID 60604979) has the molecular formula C20H32N2OS and a molecular weight of 348.56 g/mol. Its IUPAC name is N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-tert-butylsulfanylacetamide.

Molecular Properties

Compound NameN-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-tert-butylsulfanylacetamide
PubChem CID60604979
Molecular FormulaC20H32N2OS
Molecular Weight348.56 g/mol
Exact Mass348.22
IUPAC NameN-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-tert-butylsulfanylacetamide
SMILESCC(C)(C)SCC(=O)NCc1cccc(CN2CCCCCC2)c1
InChIInChI=1S/C20H32N2OS/c1-20(2,3)24-16-19(23)21-14-17-9-8-10-18(13-17)15-22-11-6-4-5-7-12-22/h8-10,13H,4-7,11-12,14-16H2,1-3H3,(H,21,23)
InChIKeyRPBFZBKRDNVVRT-UHFFFAOYSA-N
XLogP4.21
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.56
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-2-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 119847245
2-tert-butylsulfanyl-N-[(3-hydroxyphenyl)methyl]acetamide
CID 54904297
4,4,4-trifluoro-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 91780010
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methylpropan-2-amine
CID 62438354
2-(4-aminophenyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide;dihydrochloride
CID 119847246
3-[[[3-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid
CID 122030822
1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-3-(4-methylphenyl)urea
CID 52797114
N-[2-[[3-(azepan-1-ylmethyl)phenyl]methylamino]-2-oxoethyl]furan-3-carboxamide
CID 49086013
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-N',N'-dipropylpentanediamide
CID 56545515
2-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 94099357
(2S)-2-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-4-methylpentanamide
CID 119867379
3-amino-2-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
CID 120502898

Frequently Asked Questions

What is the IUPAC name of N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-tert-butylsulfanylacetamide?
The IUPAC name of N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-tert-butylsulfanylacetamide (CID 60604979) is N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-tert-butylsulfanylacetamide.
What is the SMILES notation for N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-tert-butylsulfanylacetamide?
The canonical SMILES for N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-tert-butylsulfanylacetamide is CC(C)(C)SCC(=O)NCc1cccc(CN2CCCCCC2)c1.
What is the InChIKey of N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-tert-butylsulfanylacetamide?
The InChIKey is RPBFZBKRDNVVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2OS/c1-20(2,3)24-16-19(23)21-14-17-9-8-10-18(13-17)15-22-11-6-4-5-7-12-22/h8-10,13H,4-7,11-12,14-16H2,1-3H3,(H,21,23).
What are the key properties of N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-tert-butylsulfanylacetamide?
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-tert-butylsulfanylacetamide has a molecular weight of 348.56 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-tert-butylsulfanylacetamide is sourced from PubChem (CID 60604979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).