(3S)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C16H19N3O3S — CID 7815342

IUPAC(3S)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCC(CC)c1nnc(NC(=O)[C@@H]2COc3ccccc3O2)s1
InChIInChI=1S/C16H19N3O3S/c1-3-10(4-2)15-18-19-16(23-15)17-14(20)13-9-21-11-7-5-6-8-12(11)22-13/h5-8,10,13H,3-4,9H2,1-2H3,(H,17,19,20)/t13-/m0/s1
InChIKeyDAHLLWMPBZUWAP-ZDUSSCGKSA-N
MW333.41 g/mol
LogP3.22
Rot. Bonds5

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

(3S)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 7815342) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is (3S)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID7815342
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name(3S)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCC(CC)c1nnc(NC(=O)[C@@H]2COc3ccccc3O2)s1
InChIInChI=1S/C16H19N3O3S/c1-3-10(4-2)15-18-19-16(23-15)17-14(20)13-9-21-11-7-5-6-8-12(11)22-13/h5-8,10,13H,3-4,9H2,1-2H3,(H,17,19,20)/t13-/m0/s1
InChIKeyDAHLLWMPBZUWAP-ZDUSSCGKSA-N
XLogP3.22
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 716830
N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 18089719
N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 108744134
N-(1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2950293
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea
CID 51115266
N-(4-propan-2-yl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 18164690
2-methylpropyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 108797623
N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2941250
(3R)-N'-(2-ethylbutanoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 51968519
(3R)-N-(2-ethylsulfanylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7463995
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 18121682
ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 5074714

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 7815342) is (3S)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CCC(CC)c1nnc(NC(=O)[C@@H]2COc3ccccc3O2)s1.
What is the InChIKey of (3S)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is DAHLLWMPBZUWAP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-3-10(4-2)15-18-19-16(23-15)17-14(20)13-9-21-11-7-5-6-8-12(11)22-13/h5-8,10,13H,3-4,9H2,1-2H3,(H,17,19,20)/t13-/m0/s1.
What are the key properties of (3S)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 333.41 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 7815342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).