3-[(3-chloro-1,2,4-thiadiazol-5-yl)-methylamino]propyl-(1,3-dioxol-4-ylmethyl)carbamic acid

C11H15ClN4O4S — CID 141148983

IUPAC3-[(3-chloro-1,2,4-thiadiazol-5-yl)-methylamino]propyl-(1,3-dioxol-4-ylmethyl)carbamic acid
SMILESCN(CCCN(CC1=COCO1)C(=O)O)c1nc(Cl)ns1
InChIInChI=1S/C11H15ClN4O4S/c1-15(10-13-9(12)14-21-10)3-2-4-16(11(17)18)5-8-6-19-7-20-8/h6H,2-5,7H2,1H3,(H,17,18)
InChIKeySYNYAKQFXPWEHP-UHFFFAOYSA-N
MW334.79 g/mol
LogP1.84
Rot. Bonds7

About 3-[(3-chloro-1,2,4-thiadiazol-5-yl)-methylamino]propyl-(1,3-dioxol-4-ylmethyl)carbamic acid

3-[(3-chloro-1,2,4-thiadiazol-5-yl)-methylamino]propyl-(1,3-dioxol-4-ylmethyl)carbamic acid (PubChem CID 141148983) has the molecular formula C11H15ClN4O4S and a molecular weight of 334.79 g/mol. Its IUPAC name is 3-[(3-chloro-1,2,4-thiadiazol-5-yl)-methylamino]propyl-(1,3-dioxol-4-ylmethyl)carbamic acid.

Molecular Properties

Compound Name3-[(3-chloro-1,2,4-thiadiazol-5-yl)-methylamino]propyl-(1,3-dioxol-4-ylmethyl)carbamic acid
PubChem CID141148983
Molecular FormulaC11H15ClN4O4S
Molecular Weight334.79 g/mol
Exact Mass334.05
IUPAC Name3-[(3-chloro-1,2,4-thiadiazol-5-yl)-methylamino]propyl-(1,3-dioxol-4-ylmethyl)carbamic acid
SMILESCN(CCCN(CC1=COCO1)C(=O)O)c1nc(Cl)ns1
InChIInChI=1S/C11H15ClN4O4S/c1-15(10-13-9(12)14-21-10)3-2-4-16(11(17)18)5-8-6-19-7-20-8/h6H,2-5,7H2,1H3,(H,17,18)
InChIKeySYNYAKQFXPWEHP-UHFFFAOYSA-N
XLogP1.84
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.79
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-1,2,4-thiadiazol-5-yl)-methylamino]propyl-(1,3-dioxol-4-ylmethyl)carbamic acid?
The IUPAC name of 3-[(3-chloro-1,2,4-thiadiazol-5-yl)-methylamino]propyl-(1,3-dioxol-4-ylmethyl)carbamic acid (CID 141148983) is 3-[(3-chloro-1,2,4-thiadiazol-5-yl)-methylamino]propyl-(1,3-dioxol-4-ylmethyl)carbamic acid.
What is the SMILES notation for 3-[(3-chloro-1,2,4-thiadiazol-5-yl)-methylamino]propyl-(1,3-dioxol-4-ylmethyl)carbamic acid?
The canonical SMILES for 3-[(3-chloro-1,2,4-thiadiazol-5-yl)-methylamino]propyl-(1,3-dioxol-4-ylmethyl)carbamic acid is CN(CCCN(CC1=COCO1)C(=O)O)c1nc(Cl)ns1.
What is the InChIKey of 3-[(3-chloro-1,2,4-thiadiazol-5-yl)-methylamino]propyl-(1,3-dioxol-4-ylmethyl)carbamic acid?
The InChIKey is SYNYAKQFXPWEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4O4S/c1-15(10-13-9(12)14-21-10)3-2-4-16(11(17)18)5-8-6-19-7-20-8/h6H,2-5,7H2,1H3,(H,17,18).
What are the key properties of 3-[(3-chloro-1,2,4-thiadiazol-5-yl)-methylamino]propyl-(1,3-dioxol-4-ylmethyl)carbamic acid?
3-[(3-chloro-1,2,4-thiadiazol-5-yl)-methylamino]propyl-(1,3-dioxol-4-ylmethyl)carbamic acid has a molecular weight of 334.79 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-1,2,4-thiadiazol-5-yl)-methylamino]propyl-(1,3-dioxol-4-ylmethyl)carbamic acid is sourced from PubChem (CID 141148983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).