1,3-thiazol-5-ylmethyl N-(3-carbamoyloxypropyl)carbamate

C9H13N3O4S — CID 69029657

IUPAC1,3-thiazol-5-ylmethyl N-(3-carbamoyloxypropyl)carbamate
SMILESNC(=O)OCCCNC(=O)OCc1cncs1
InChIInChI=1S/C9H13N3O4S/c10-8(13)15-3-1-2-12-9(14)16-5-7-4-11-6-17-7/h4,6H,1-3,5H2,(H2,10,13)(H,12,14)
InChIKeyFRVZZUMJWPPALI-UHFFFAOYSA-N
MW259.29 g/mol
LogP0.85
Rot. Bonds6

About 1,3-thiazol-5-ylmethyl N-(3-carbamoyloxypropyl)carbamate

1,3-thiazol-5-ylmethyl N-(3-carbamoyloxypropyl)carbamate (PubChem CID 69029657) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-(3-carbamoyloxypropyl)carbamate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl N-(3-carbamoyloxypropyl)carbamate
PubChem CID69029657
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Name1,3-thiazol-5-ylmethyl N-(3-carbamoyloxypropyl)carbamate
SMILESNC(=O)OCCCNC(=O)OCc1cncs1
InChIInChI=1S/C9H13N3O4S/c10-8(13)15-3-1-2-12-9(14)16-5-7-4-11-6-17-7/h4,6H,1-3,5H2,(H2,10,13)(H,12,14)
InChIKeyFRVZZUMJWPPALI-UHFFFAOYSA-N
XLogP0.85
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-(3-carbamoyloxypropyl)carbamate?
The IUPAC name of 1,3-thiazol-5-ylmethyl N-(3-carbamoyloxypropyl)carbamate (CID 69029657) is 1,3-thiazol-5-ylmethyl N-(3-carbamoyloxypropyl)carbamate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-(3-carbamoyloxypropyl)carbamate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl N-(3-carbamoyloxypropyl)carbamate is NC(=O)OCCCNC(=O)OCc1cncs1.
What is the InChIKey of 1,3-thiazol-5-ylmethyl N-(3-carbamoyloxypropyl)carbamate?
The InChIKey is FRVZZUMJWPPALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4S/c10-8(13)15-3-1-2-12-9(14)16-5-7-4-11-6-17-7/h4,6H,1-3,5H2,(H2,10,13)(H,12,14).
What are the key properties of 1,3-thiazol-5-ylmethyl N-(3-carbamoyloxypropyl)carbamate?
1,3-thiazol-5-ylmethyl N-(3-carbamoyloxypropyl)carbamate has a molecular weight of 259.29 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-5-ylmethyl N-(3-carbamoyloxypropyl)carbamate is sourced from PubChem (CID 69029657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).