N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C15H17N3O3S — CID 4800977

IUPACN-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCC(C)Cc1nnc(NC(=O)c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C15H17N3O3S/c1-9(2)7-13-17-18-15(22-13)16-14(19)10-3-4-11-12(8-10)21-6-5-20-11/h3-4,8-9H,5-7H2,1-2H3,(H,16,18,19)
InChIKeyTUNQCGWDEAGEEL-UHFFFAOYSA-N
MW319.39 g/mol
LogP2.76
Rot. Bonds4

About N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 4800977) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID4800977
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC NameN-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCC(C)Cc1nnc(NC(=O)c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C15H17N3O3S/c1-9(2)7-13-17-18-15(22-13)16-14(19)10-3-4-11-12(8-10)21-6-5-20-11/h3-4,8-9H,5-7H2,1-2H3,(H,16,18,19)
InChIKeyTUNQCGWDEAGEEL-UHFFFAOYSA-N
XLogP2.76
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 4800977) is N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CC(C)Cc1nnc(NC(=O)c2ccc3c(c2)OCCO3)s1.
What is the InChIKey of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is TUNQCGWDEAGEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-9(2)7-13-17-18-15(22-13)16-14(19)10-3-4-11-12(8-10)21-6-5-20-11/h3-4,8-9H,5-7H2,1-2H3,(H,16,18,19).
What are the key properties of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 319.39 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 4800977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).