2,2-dimethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]propanamide

C17H25NO2S — CID 90604589

IUPAC2,2-dimethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]propanamide
SMILESCC(C)(C)C(=O)NCC1(Sc2ccccc2)CCOCC1
InChIInChI=1S/C17H25NO2S/c1-16(2,3)15(19)18-13-17(9-11-20-12-10-17)21-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3,(H,18,19)
InChIKeyZTAKWQBWGCRFQP-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.49
Rot. Bonds4

About 2,2-dimethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]propanamide

2,2-dimethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]propanamide (PubChem CID 90604589) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is 2,2-dimethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]propanamide
PubChem CID90604589
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name2,2-dimethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]propanamide
SMILESCC(C)(C)C(=O)NCC1(Sc2ccccc2)CCOCC1
InChIInChI=1S/C17H25NO2S/c1-16(2,3)15(19)18-13-17(9-11-20-12-10-17)21-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3,(H,18,19)
InChIKeyZTAKWQBWGCRFQP-UHFFFAOYSA-N
XLogP3.49
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-N'-[(4-phenylsulfanyloxan-4-yl)methyl]oxamide
CID 90604785
2-ethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]butanamide
CID 90604592
1-benzhydryl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea
CID 72717034
4,4,4-trifluoro-N-[(4-phenylsulfanyloxan-4-yl)methyl]butanamide
CID 90604934
1-cyclopropyl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea
CID 90604890
N'-(4-acetamidophenyl)-N-[(4-phenylsulfanyloxan-4-yl)methyl]oxamide
CID 90604856
1-cycloheptyl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea
CID 90604925
1-(naphthalen-1-ylmethyl)-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea
CID 72717033
5-methyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]-1,2-oxazole-4-carboxamide
CID 72719907
2-amino-2-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]pentanamide;hydrochloride
CID 119782926
2,5-dichloro-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzamide
CID 72716994
2-phenoxy-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzamide
CID 90523291

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]propanamide (CID 90604589) is 2,2-dimethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]propanamide is CC(C)(C)C(=O)NCC1(Sc2ccccc2)CCOCC1.
What is the InChIKey of 2,2-dimethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]propanamide?
The InChIKey is ZTAKWQBWGCRFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-16(2,3)15(19)18-13-17(9-11-20-12-10-17)21-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3,(H,18,19).
What are the key properties of 2,2-dimethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]propanamide?
2,2-dimethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]propanamide has a molecular weight of 307.46 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]propanamide is sourced from PubChem (CID 90604589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).