(3S,4S)-3-(4-methoxyphenyl)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C22H21N3O3S — CID 51720275

IUPAC(3S,4S)-3-(4-methoxyphenyl)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)Nc3ncc(C)s3)c3ccccc3C(=O)N2C)cc1
InChIInChI=1S/C22H21N3O3S/c1-13-12-23-22(29-13)24-20(26)18-16-6-4-5-7-17(16)21(27)25(2)19(18)14-8-10-15(28-3)11-9-14/h4-12,18-19H,1-3H3,(H,23,24,26)/t18-,19+/m0/s1
InChIKeyXMSKHWBQGMQMCX-RBUKOAKNSA-N
MW407.50 g/mol
LogP4.01
Rot. Bonds4

About (3S,4S)-3-(4-methoxyphenyl)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(3S,4S)-3-(4-methoxyphenyl)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 51720275) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is (3S,4S)-3-(4-methoxyphenyl)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3S,4S)-3-(4-methoxyphenyl)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID51720275
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name(3S,4S)-3-(4-methoxyphenyl)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)Nc3ncc(C)s3)c3ccccc3C(=O)N2C)cc1
InChIInChI=1S/C22H21N3O3S/c1-13-12-23-22(29-13)24-20(26)18-16-6-4-5-7-17(16)21(27)25(2)19(18)14-8-10-15(28-3)11-9-14/h4-12,18-19H,1-3H3,(H,23,24,26)/t18-,19+/m0/s1
InChIKeyXMSKHWBQGMQMCX-RBUKOAKNSA-N
XLogP4.01
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(4-methoxyphenyl)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3S,4S)-3-(4-methoxyphenyl)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 51720275) is (3S,4S)-3-(4-methoxyphenyl)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3S,4S)-3-(4-methoxyphenyl)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3S,4S)-3-(4-methoxyphenyl)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is COc1ccc([C@@H]2[C@@H](C(=O)Nc3ncc(C)s3)c3ccccc3C(=O)N2C)cc1.
What is the InChIKey of (3S,4S)-3-(4-methoxyphenyl)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is XMSKHWBQGMQMCX-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-13-12-23-22(29-13)24-20(26)18-16-6-4-5-7-17(16)21(27)25(2)19(18)14-8-10-15(28-3)11-9-14/h4-12,18-19H,1-3H3,(H,23,24,26)/t18-,19+/m0/s1.
What are the key properties of (3S,4S)-3-(4-methoxyphenyl)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
(3S,4S)-3-(4-methoxyphenyl)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 407.50 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(4-methoxyphenyl)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 51720275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).