(3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide

C17H19N3O3S — CID 2147655

IUPAC(3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCC(C)(C)c1nnc(NC(=O)[C@]2(C)Cc3ccccc3C(=O)O2)s1
InChIInChI=1S/C17H19N3O3S/c1-16(2,3)14-19-20-15(24-14)18-13(22)17(4)9-10-7-5-6-8-11(10)12(21)23-17/h5-8H,9H2,1-4H3,(H,18,20,22)/t17-/m0/s1
InChIKeyVZVDRMAJARYQOG-KRWDZBQOSA-N
MW345.42 g/mol
LogP2.95
Rot. Bonds2

About (3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide

(3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 2147655) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is (3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
PubChem CID2147655
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name(3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCC(C)(C)c1nnc(NC(=O)[C@]2(C)Cc3ccccc3C(=O)O2)s1
InChIInChI=1S/C17H19N3O3S/c1-16(2,3)14-19-20-15(24-14)18-13(22)17(4)9-10-7-5-6-8-11(10)12(21)23-17/h5-8H,9H2,1-4H3,(H,18,20,22)/t17-/m0/s1
InChIKeyVZVDRMAJARYQOG-KRWDZBQOSA-N
XLogP2.95
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of (3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide (CID 2147655) is (3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for (3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for (3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide is CC(C)(C)c1nnc(NC(=O)[C@]2(C)Cc3ccccc3C(=O)O2)s1.
What is the InChIKey of (3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is VZVDRMAJARYQOG-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-16(2,3)14-19-20-15(24-14)18-13(22)17(4)9-10-7-5-6-8-11(10)12(21)23-17/h5-8H,9H2,1-4H3,(H,18,20,22)/t17-/m0/s1.
What are the key properties of (3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
(3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 345.42 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 2147655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).