2-cyano-N-[5-[(4-methoxyphenyl)methylsulfanyl]-2-(oxan-4-ylmethylamino)phenyl]-2-methylpropanamide

C25H31N3O3S — CID 58010458

IUPAC2-cyano-N-[5-[(4-methoxyphenyl)methylsulfanyl]-2-(oxan-4-ylmethylamino)phenyl]-2-methylpropanamide
SMILESCOc1ccc(CSc2ccc(NCC3CCOCC3)c(NC(=O)C(C)(C)C#N)c2)cc1
InChIInChI=1S/C25H31N3O3S/c1-25(2,17-26)24(29)28-23-14-21(32-16-19-4-6-20(30-3)7-5-19)8-9-22(23)27-15-18-10-12-31-13-11-18/h4-9,14,18,27H,10-13,15-16H2,1-3H3,(H,28,29)
InChIKeyBZXSYVZQJSNEMF-UHFFFAOYSA-N
MW453.61 g/mol
LogP5.31
Rot. Bonds9

About 2-cyano-N-[5-[(4-methoxyphenyl)methylsulfanyl]-2-(oxan-4-ylmethylamino)phenyl]-2-methylpropanamide

2-cyano-N-[5-[(4-methoxyphenyl)methylsulfanyl]-2-(oxan-4-ylmethylamino)phenyl]-2-methylpropanamide (PubChem CID 58010458) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is 2-cyano-N-[5-[(4-methoxyphenyl)methylsulfanyl]-2-(oxan-4-ylmethylamino)phenyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-cyano-N-[5-[(4-methoxyphenyl)methylsulfanyl]-2-(oxan-4-ylmethylamino)phenyl]-2-methylpropanamide
PubChem CID58010458
Molecular FormulaC25H31N3O3S
Molecular Weight453.61 g/mol
Exact Mass453.21
IUPAC Name2-cyano-N-[5-[(4-methoxyphenyl)methylsulfanyl]-2-(oxan-4-ylmethylamino)phenyl]-2-methylpropanamide
SMILESCOc1ccc(CSc2ccc(NCC3CCOCC3)c(NC(=O)C(C)(C)C#N)c2)cc1
InChIInChI=1S/C25H31N3O3S/c1-25(2,17-26)24(29)28-23-14-21(32-16-19-4-6-20(30-3)7-5-19)8-9-22(23)27-15-18-10-12-31-13-11-18/h4-9,14,18,27H,10-13,15-16H2,1-3H3,(H,28,29)
InChIKeyBZXSYVZQJSNEMF-UHFFFAOYSA-N
XLogP5.31
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.61
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-amino-5-[(4-methoxyphenyl)methylsulfanyl]phenyl]-2-cyano-2-methylpropanamide
CID 143602922
N-[2-fluoro-4-[(4-methoxyphenyl)methylsulfanyl]phenyl]-2,2-dimethylpropanamide
CID 18333612
N-[4-[(4-methoxyphenyl)methylsulfanyl]phenyl]-2,2-dimethylpropanamide
CID 20712298
2-(2,2-dimethylpropyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1a-[2-(oxan-4-yl)ethyl]-1,7b-dihydrocyclopropa[c]quinoline
CID 143602827
tert-butyl N-[2-(oxan-4-ylmethylamino)phenyl]carbamate
CID 107240362
3-amino-4-(oxan-4-ylmethylamino)-N,N-bis(2,2,2-trifluoroethyl)benzamide
CID 86612462
3-(4-methoxyphenyl)-N-(oxan-4-ylmethyl)-1,2-oxazole-5-carboxamide
CID 16762540
1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(oxan-4-ylmethyl)urea
CID 138041433
N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2,2-dimethyl-5-(oxan-4-yl)pentanamide
CID 90689836
2-cyano-N-(2-methoxyphenyl)-2-methylpropanamide
CID 60778681
5-[(4-methoxyphenyl)methylsulfanyl]-2-nitroaniline
CID 58010335
N-(1,3-dioxan-4-ylmethyl)-2,4-dimethoxyaniline
CID 81101068

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[5-[(4-methoxyphenyl)methylsulfanyl]-2-(oxan-4-ylmethylamino)phenyl]-2-methylpropanamide?
The IUPAC name of 2-cyano-N-[5-[(4-methoxyphenyl)methylsulfanyl]-2-(oxan-4-ylmethylamino)phenyl]-2-methylpropanamide (CID 58010458) is 2-cyano-N-[5-[(4-methoxyphenyl)methylsulfanyl]-2-(oxan-4-ylmethylamino)phenyl]-2-methylpropanamide.
What is the SMILES notation for 2-cyano-N-[5-[(4-methoxyphenyl)methylsulfanyl]-2-(oxan-4-ylmethylamino)phenyl]-2-methylpropanamide?
The canonical SMILES for 2-cyano-N-[5-[(4-methoxyphenyl)methylsulfanyl]-2-(oxan-4-ylmethylamino)phenyl]-2-methylpropanamide is COc1ccc(CSc2ccc(NCC3CCOCC3)c(NC(=O)C(C)(C)C#N)c2)cc1.
What is the InChIKey of 2-cyano-N-[5-[(4-methoxyphenyl)methylsulfanyl]-2-(oxan-4-ylmethylamino)phenyl]-2-methylpropanamide?
The InChIKey is BZXSYVZQJSNEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-25(2,17-26)24(29)28-23-14-21(32-16-19-4-6-20(30-3)7-5-19)8-9-22(23)27-15-18-10-12-31-13-11-18/h4-9,14,18,27H,10-13,15-16H2,1-3H3,(H,28,29).
What are the key properties of 2-cyano-N-[5-[(4-methoxyphenyl)methylsulfanyl]-2-(oxan-4-ylmethylamino)phenyl]-2-methylpropanamide?
2-cyano-N-[5-[(4-methoxyphenyl)methylsulfanyl]-2-(oxan-4-ylmethylamino)phenyl]-2-methylpropanamide has a molecular weight of 453.61 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[5-[(4-methoxyphenyl)methylsulfanyl]-2-(oxan-4-ylmethylamino)phenyl]-2-methylpropanamide is sourced from PubChem (CID 58010458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).