1,3-thiazol-5-ylmethyl N-(3-carbamoyloxy-4,4-dimethylpentyl)carbamate

C13H21N3O4S — CID 66832395

IUPAC1,3-thiazol-5-ylmethyl N-(3-carbamoyloxy-4,4-dimethylpentyl)carbamate
SMILESCC(C)(C)C(CCNC(=O)OCc1cncs1)OC(N)=O
InChIInChI=1S/C13H21N3O4S/c1-13(2,3)10(20-11(14)17)4-5-16-12(18)19-7-9-6-15-8-21-9/h6,8,10H,4-5,7H2,1-3H3,(H2,14,17)(H,16,18)
InChIKeyIWIJGERXYBLQBE-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.27
Rot. Bonds6

About 1,3-thiazol-5-ylmethyl N-(3-carbamoyloxy-4,4-dimethylpentyl)carbamate

1,3-thiazol-5-ylmethyl N-(3-carbamoyloxy-4,4-dimethylpentyl)carbamate (PubChem CID 66832395) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-(3-carbamoyloxy-4,4-dimethylpentyl)carbamate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl N-(3-carbamoyloxy-4,4-dimethylpentyl)carbamate
PubChem CID66832395
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Name1,3-thiazol-5-ylmethyl N-(3-carbamoyloxy-4,4-dimethylpentyl)carbamate
SMILESCC(C)(C)C(CCNC(=O)OCc1cncs1)OC(N)=O
InChIInChI=1S/C13H21N3O4S/c1-13(2,3)10(20-11(14)17)4-5-16-12(18)19-7-9-6-15-8-21-9/h6,8,10H,4-5,7H2,1-3H3,(H2,14,17)(H,16,18)
InChIKeyIWIJGERXYBLQBE-UHFFFAOYSA-N
XLogP2.27
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-(3-carbamoyloxy-4,4-dimethylpentyl)carbamate?
The IUPAC name of 1,3-thiazol-5-ylmethyl N-(3-carbamoyloxy-4,4-dimethylpentyl)carbamate (CID 66832395) is 1,3-thiazol-5-ylmethyl N-(3-carbamoyloxy-4,4-dimethylpentyl)carbamate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-(3-carbamoyloxy-4,4-dimethylpentyl)carbamate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl N-(3-carbamoyloxy-4,4-dimethylpentyl)carbamate is CC(C)(C)C(CCNC(=O)OCc1cncs1)OC(N)=O.
What is the InChIKey of 1,3-thiazol-5-ylmethyl N-(3-carbamoyloxy-4,4-dimethylpentyl)carbamate?
The InChIKey is IWIJGERXYBLQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-13(2,3)10(20-11(14)17)4-5-16-12(18)19-7-9-6-15-8-21-9/h6,8,10H,4-5,7H2,1-3H3,(H2,14,17)(H,16,18).
What are the key properties of 1,3-thiazol-5-ylmethyl N-(3-carbamoyloxy-4,4-dimethylpentyl)carbamate?
1,3-thiazol-5-ylmethyl N-(3-carbamoyloxy-4,4-dimethylpentyl)carbamate has a molecular weight of 315.40 g/mol, XLogP of 2.27, 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-carbamoyloxy-4,4-dimethylpentyl)carbamate is sourced from PubChem (CID 66832395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).