N-tert-butyl-2-[4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]-1,4-diazepan-1-yl]acetamide

C22H36N4O2S — CID 9131357

IUPACN-tert-butyl-2-[4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]-1,4-diazepan-1-yl]acetamide
SMILESCSc1ccc(CN(C)C(=O)CN2CCCN(CC(=O)NC(C)(C)C)CC2)cc1
InChIInChI=1S/C22H36N4O2S/c1-22(2,3)23-20(27)16-25-11-6-12-26(14-13-25)17-21(28)24(4)15-18-7-9-19(29-5)10-8-18/h7-10H,6,11-17H2,1-5H3,(H,23,27)
InChIKeyFZMNUTBSHMREDG-UHFFFAOYSA-N
MW420.62 g/mol
LogP2.29
Rot. Bonds7

About N-tert-butyl-2-[4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]-1,4-diazepan-1-yl]acetamide

N-tert-butyl-2-[4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]-1,4-diazepan-1-yl]acetamide (PubChem CID 9131357) has the molecular formula C22H36N4O2S and a molecular weight of 420.62 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]-1,4-diazepan-1-yl]acetamide
PubChem CID9131357
Molecular FormulaC22H36N4O2S
Molecular Weight420.62 g/mol
Exact Mass420.26
IUPAC NameN-tert-butyl-2-[4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]-1,4-diazepan-1-yl]acetamide
SMILESCSc1ccc(CN(C)C(=O)CN2CCCN(CC(=O)NC(C)(C)C)CC2)cc1
InChIInChI=1S/C22H36N4O2S/c1-22(2,3)23-20(27)16-25-11-6-12-26(14-13-25)17-21(28)24(4)15-18-7-9-19(29-5)10-8-18/h7-10H,6,11-17H2,1-5H3,(H,23,27)
InChIKeyFZMNUTBSHMREDG-UHFFFAOYSA-N
XLogP2.29
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.62
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,4-diazepan-1-yl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 62837417
2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 111442763
2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 87015631
N-(2-hydroxyphenyl)-1-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]piperidine-4-carboxamide
CID 26386271
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetamide
CID 8754171
2-(4-acetyl-1,4-diazepan-1-yl)-N-[2-(tert-butylamino)-2-oxoethyl]-N-methylacetamide
CID 27133312
N-methyl-N-[(4-methylphenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 27125640
2-(azepan-1-yl)-N-tert-butylacetamide
CID 18877375
N-[2-(tert-butylamino)-2-oxoethyl]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-methylacetamide
CID 9130798
N-tert-butyl-2-[(4-methylsulfanylphenyl)methylamino]acetamide
CID 47124680
N-(3-fluorophenyl)-2-[4-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 9433653
3-hydroxy-N-methyl-N-[(4-methylsulfanylphenyl)methyl]propanamide
CID 115139196

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]-1,4-diazepan-1-yl]acetamide (CID 9131357) is N-tert-butyl-2-[4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]-1,4-diazepan-1-yl]acetamide is CSc1ccc(CN(C)C(=O)CN2CCCN(CC(=O)NC(C)(C)C)CC2)cc1.
What is the InChIKey of N-tert-butyl-2-[4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is FZMNUTBSHMREDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2S/c1-22(2,3)23-20(27)16-25-11-6-12-26(14-13-25)17-21(28)24(4)15-18-7-9-19(29-5)10-8-18/h7-10H,6,11-17H2,1-5H3,(H,23,27).
What are the key properties of N-tert-butyl-2-[4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]-1,4-diazepan-1-yl]acetamide?
N-tert-butyl-2-[4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 420.62 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 9131357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).