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

C16H17N3O3S — CID 45267483

IUPACN-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1nnc(C2CCCC2)s1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H17N3O3S/c20-14(11-5-6-12-13(9-11)22-8-7-21-12)17-16-19-18-15(23-16)10-3-1-2-4-10/h5-6,9-10H,1-4,7-8H2,(H,17,19,20)
InChIKeyNLBOYUYNLJUWQD-UHFFFAOYSA-N
MW331.40 g/mol
LogP3.22
Rot. Bonds3

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

N-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 45267483) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is N-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID45267483
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC NameN-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1nnc(C2CCCC2)s1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H17N3O3S/c20-14(11-5-6-12-13(9-11)22-8-7-21-12)17-16-19-18-15(23-16)10-3-1-2-4-10/h5-6,9-10H,1-4,7-8H2,(H,17,19,20)
InChIKeyNLBOYUYNLJUWQD-UHFFFAOYSA-N
XLogP3.22
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17398394
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 735968
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 45269218
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide
CID 803244
N-[5-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 45270915
N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 847128
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 4800720
N-[5-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 17203358
1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]urea
CID 51944913
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 16572020
4-(carbamoylamino)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)benzamide
CID 78770285
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
CID 16572014

Frequently Asked Questions

What is the IUPAC name of N-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 45267483) is N-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(Nc1nnc(C2CCCC2)s1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is NLBOYUYNLJUWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c20-14(11-5-6-12-13(9-11)22-8-7-21-12)17-16-19-18-15(23-16)10-3-1-2-4-10/h5-6,9-10H,1-4,7-8H2,(H,17,19,20).
What are the key properties of N-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 331.40 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 45267483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).