1,3-oxazol-5-ylmethyl N-[4-[[1-(dimethylaminosulfanyl)piperidin-4-yl]methyl]phenyl]carbamate

C19H26N4O3S — CID 171824226

IUPAC1,3-oxazol-5-ylmethyl N-[4-[[1-(dimethylaminosulfanyl)piperidin-4-yl]methyl]phenyl]carbamate
SMILESCN(C)SN1CCC(Cc2ccc(NC(=O)OCc3cnco3)cc2)CC1
InChIInChI=1S/C19H26N4O3S/c1-22(2)27-23-9-7-16(8-10-23)11-15-3-5-17(6-4-15)21-19(24)25-13-18-12-20-14-26-18/h3-6,12,14,16H,7-11,13H2,1-2H3,(H,21,24)
InChIKeyHBHSRHKXCDHNMV-UHFFFAOYSA-N
MW390.51 g/mol
LogP3.80
Rot. Bonds7

About 1,3-oxazol-5-ylmethyl N-[4-[[1-(dimethylaminosulfanyl)piperidin-4-yl]methyl]phenyl]carbamate

1,3-oxazol-5-ylmethyl N-[4-[[1-(dimethylaminosulfanyl)piperidin-4-yl]methyl]phenyl]carbamate (PubChem CID 171824226) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is 1,3-oxazol-5-ylmethyl N-[4-[[1-(dimethylaminosulfanyl)piperidin-4-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name1,3-oxazol-5-ylmethyl N-[4-[[1-(dimethylaminosulfanyl)piperidin-4-yl]methyl]phenyl]carbamate
PubChem CID171824226
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC Name1,3-oxazol-5-ylmethyl N-[4-[[1-(dimethylaminosulfanyl)piperidin-4-yl]methyl]phenyl]carbamate
SMILESCN(C)SN1CCC(Cc2ccc(NC(=O)OCc3cnco3)cc2)CC1
InChIInChI=1S/C19H26N4O3S/c1-22(2)27-23-9-7-16(8-10-23)11-15-3-5-17(6-4-15)21-19(24)25-13-18-12-20-14-26-18/h3-6,12,14,16H,7-11,13H2,1-2H3,(H,21,24)
InChIKeyHBHSRHKXCDHNMV-UHFFFAOYSA-N
XLogP3.80
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-oxazol-5-ylmethyl N-[4-[[1-(dimethylaminosulfanyl)piperidin-4-yl]methyl]phenyl]carbamate?
The IUPAC name of 1,3-oxazol-5-ylmethyl N-[4-[[1-(dimethylaminosulfanyl)piperidin-4-yl]methyl]phenyl]carbamate (CID 171824226) is 1,3-oxazol-5-ylmethyl N-[4-[[1-(dimethylaminosulfanyl)piperidin-4-yl]methyl]phenyl]carbamate.
What is the SMILES notation for 1,3-oxazol-5-ylmethyl N-[4-[[1-(dimethylaminosulfanyl)piperidin-4-yl]methyl]phenyl]carbamate?
The canonical SMILES for 1,3-oxazol-5-ylmethyl N-[4-[[1-(dimethylaminosulfanyl)piperidin-4-yl]methyl]phenyl]carbamate is CN(C)SN1CCC(Cc2ccc(NC(=O)OCc3cnco3)cc2)CC1.
What is the InChIKey of 1,3-oxazol-5-ylmethyl N-[4-[[1-(dimethylaminosulfanyl)piperidin-4-yl]methyl]phenyl]carbamate?
The InChIKey is HBHSRHKXCDHNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-22(2)27-23-9-7-16(8-10-23)11-15-3-5-17(6-4-15)21-19(24)25-13-18-12-20-14-26-18/h3-6,12,14,16H,7-11,13H2,1-2H3,(H,21,24).
What are the key properties of 1,3-oxazol-5-ylmethyl N-[4-[[1-(dimethylaminosulfanyl)piperidin-4-yl]methyl]phenyl]carbamate?
1,3-oxazol-5-ylmethyl N-[4-[[1-(dimethylaminosulfanyl)piperidin-4-yl]methyl]phenyl]carbamate has a molecular weight of 390.51 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-oxazol-5-ylmethyl N-[4-[[1-(dimethylaminosulfanyl)piperidin-4-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 171824226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).