(3S)-1-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide

C15H15N3O3S — CID 30588046

IUPAC(3S)-1-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide
SMILESCCCc1nnc(NC(=O)[C@@H]2Cc3ccccc3C(=O)O2)s1
InChIInChI=1S/C15H15N3O3S/c1-2-5-12-17-18-15(22-12)16-13(19)11-8-9-6-3-4-7-10(9)14(20)21-11/h3-4,6-7,11H,2,5,8H2,1H3,(H,16,18,19)/t11-/m0/s1
InChIKeyPWBWRHYUVKCFGW-NSHDSACASA-N
MW317.37 g/mol
LogP2.21
Rot. Bonds4

About (3S)-1-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide

(3S)-1-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide (PubChem CID 30588046) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is (3S)-1-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide
PubChem CID30588046
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Name(3S)-1-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide
SMILESCCCc1nnc(NC(=O)[C@@H]2Cc3ccccc3C(=O)O2)s1
InChIInChI=1S/C15H15N3O3S/c1-2-5-12-17-18-15(22-12)16-13(19)11-8-9-6-3-4-7-10(9)14(20)21-11/h3-4,6-7,11H,2,5,8H2,1H3,(H,16,18,19)/t11-/m0/s1
InChIKeyPWBWRHYUVKCFGW-NSHDSACASA-N
XLogP2.21
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-butyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 51230111
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4906500
(3S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7274307
6-ethyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4907284
N-(5-propyl-1,3,4-thiadiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 119270533
(3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide
CID 2146542
ethyl 2-[(1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]-1,3-thiazole-4-carboxylate
CID 47006872
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4910536
(3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 8571688
(3S)-N-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 2146555
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4516531
2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide
CID 108799856

Frequently Asked Questions

What is the IUPAC name of (3S)-1-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of (3S)-1-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide (CID 30588046) is (3S)-1-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for (3S)-1-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for (3S)-1-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide is CCCc1nnc(NC(=O)[C@@H]2Cc3ccccc3C(=O)O2)s1.
What is the InChIKey of (3S)-1-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is PWBWRHYUVKCFGW-NSHDSACASA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-2-5-12-17-18-15(22-12)16-13(19)11-8-9-6-3-4-7-10(9)14(20)21-11/h3-4,6-7,11H,2,5,8H2,1H3,(H,16,18,19)/t11-/m0/s1.
What are the key properties of (3S)-1-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide?
(3S)-1-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 317.37 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 30588046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).