N-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-phenylsulfanylpropanamide

C20H31NO2S — CID 86971606

IUPACN-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-phenylsulfanylpropanamide
SMILESCC(CSc1ccccc1)C(=O)NCC1CCCOC1C(C)(C)C
InChIInChI=1S/C20H31NO2S/c1-15(14-24-17-10-6-5-7-11-17)19(22)21-13-16-9-8-12-23-18(16)20(2,3)4/h5-7,10-11,15-16,18H,8-9,12-14H2,1-4H3,(H,21,22)
InChIKeyPUQBMRLUHMYIBI-UHFFFAOYSA-N
MW349.54 g/mol
LogP4.37
Rot. Bonds6

About N-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-phenylsulfanylpropanamide

N-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-phenylsulfanylpropanamide (PubChem CID 86971606) has the molecular formula C20H31NO2S and a molecular weight of 349.54 g/mol. Its IUPAC name is N-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-phenylsulfanylpropanamide
PubChem CID86971606
Molecular FormulaC20H31NO2S
Molecular Weight349.54 g/mol
Exact Mass349.21
IUPAC NameN-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-phenylsulfanylpropanamide
SMILESCC(CSc1ccccc1)C(=O)NCC1CCCOC1C(C)(C)C
InChIInChI=1S/C20H31NO2S/c1-15(14-24-17-10-6-5-7-11-17)19(22)21-13-16-9-8-12-23-18(16)20(2,3)4/h5-7,10-11,15-16,18H,8-9,12-14H2,1-4H3,(H,21,22)
InChIKeyPUQBMRLUHMYIBI-UHFFFAOYSA-N
XLogP4.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.54
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-[(2-tert-butyloxan-3-yl)methyl]-3-phenylpropanamide
CID 119951819
1-[(2-tert-butyloxan-3-yl)methyl]-3-(2-hydroxy-1-phenylethyl)urea
CID 111428448
6-[(2-tert-butyloxan-3-yl)methylcarbamoyl]pyridine-2-carboxylic acid
CID 119186019
N-(4-hydroxycyclohexyl)-2-methyl-3-phenylsulfanylpropanamide
CID 111113203
N-[2-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111623824
4-(aminomethyl)-N-[(2-tert-butyloxan-3-yl)methyl]benzamide
CID 119330460
N-[1-[(2-tert-butyloxan-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 86971626
(E)-N-[(2-tert-butyloxan-3-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 86971629
N-[(2-tert-butyloxan-3-yl)methyl]-2-chloro-5-methylsulfanylbenzamide
CID 86971614
1-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea
CID 99809107
N-[3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide
CID 111623318
N-[(2-hydroxycyclopentyl)methyl]-2-methyl-3-phenylpropanamide
CID 111471021

Frequently Asked Questions

What is the IUPAC name of N-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-phenylsulfanylpropanamide?
The IUPAC name of N-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-phenylsulfanylpropanamide (CID 86971606) is N-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-phenylsulfanylpropanamide.
What is the SMILES notation for N-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-phenylsulfanylpropanamide?
The canonical SMILES for N-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-phenylsulfanylpropanamide is CC(CSc1ccccc1)C(=O)NCC1CCCOC1C(C)(C)C.
What is the InChIKey of N-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-phenylsulfanylpropanamide?
The InChIKey is PUQBMRLUHMYIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO2S/c1-15(14-24-17-10-6-5-7-11-17)19(22)21-13-16-9-8-12-23-18(16)20(2,3)4/h5-7,10-11,15-16,18H,8-9,12-14H2,1-4H3,(H,21,22).
What are the key properties of N-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-phenylsulfanylpropanamide?
N-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-phenylsulfanylpropanamide has a molecular weight of 349.54 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-phenylsulfanylpropanamide is sourced from PubChem (CID 86971606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).