N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,1-dioxo-2-phenyl-1,4-thiazinane-4-carboxamide

C23H29N3O4S — CID 142428219

IUPACN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,1-dioxo-2-phenyl-1,4-thiazinane-4-carboxamide
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)N1CCS(=O)(=O)C(c2ccccc2)C1
InChIInChI=1S/C23H29N3O4S/c27-21(16-25-11-10-18-6-4-5-9-20(18)15-25)14-24-23(28)26-12-13-31(29,30)22(17-26)19-7-2-1-3-8-19/h1-9,21-22,27H,10-17H2,(H,24,28)/t21-,22?/m0/s1
InChIKeyXHIDZSCMKZALFM-HMTLIYDFSA-N
MW443.57 g/mol
LogP1.59
Rot. Bonds5

About N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,1-dioxo-2-phenyl-1,4-thiazinane-4-carboxamide

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,1-dioxo-2-phenyl-1,4-thiazinane-4-carboxamide (PubChem CID 142428219) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,1-dioxo-2-phenyl-1,4-thiazinane-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,1-dioxo-2-phenyl-1,4-thiazinane-4-carboxamide
PubChem CID142428219
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,1-dioxo-2-phenyl-1,4-thiazinane-4-carboxamide
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)N1CCS(=O)(=O)C(c2ccccc2)C1
InChIInChI=1S/C23H29N3O4S/c27-21(16-25-11-10-18-6-4-5-9-20(18)15-25)14-24-23(28)26-12-13-31(29,30)22(17-26)19-7-2-1-3-8-19/h1-9,21-22,27H,10-17H2,(H,24,28)/t21-,22?/m0/s1
InChIKeyXHIDZSCMKZALFM-HMTLIYDFSA-N
XLogP1.59
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,1-dioxo-2-phenyl-1,4-thiazinane-4-carboxamide with MolForge

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Related Compounds

US11485731, Example 1BU
CID 142428207
US11365205, Example 67
CID 139526831
US11485731, Example 1AO
CID 142428206
US11485731, Example 1BX
CID 142428220
US11485731, Example 1U
CID 142428235
US11485731, Example 1BJ
CID 142428242
US11485731, Example 1AN
CID 142428244
US11485731, Example 1CB
CID 142428249
US11485731, Example 1AG
CID 142428260
US11485731, Example 1Q
CID 142428268
US11485731, Example 1E
CID 142428301
US11485731, Example 1I
CID 142428303

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,1-dioxo-2-phenyl-1,4-thiazinane-4-carboxamide?
The IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,1-dioxo-2-phenyl-1,4-thiazinane-4-carboxamide (CID 142428219) is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,1-dioxo-2-phenyl-1,4-thiazinane-4-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,1-dioxo-2-phenyl-1,4-thiazinane-4-carboxamide?
The canonical SMILES for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,1-dioxo-2-phenyl-1,4-thiazinane-4-carboxamide is O=C(NC[C@H](O)CN1CCc2ccccc2C1)N1CCS(=O)(=O)C(c2ccccc2)C1.
What is the InChIKey of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,1-dioxo-2-phenyl-1,4-thiazinane-4-carboxamide?
The InChIKey is XHIDZSCMKZALFM-HMTLIYDFSA-N. The full InChI is InChI=1S/C23H29N3O4S/c27-21(16-25-11-10-18-6-4-5-9-20(18)15-25)14-24-23(28)26-12-13-31(29,30)22(17-26)19-7-2-1-3-8-19/h1-9,21-22,27H,10-17H2,(H,24,28)/t21-,22?/m0/s1.
What are the key properties of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,1-dioxo-2-phenyl-1,4-thiazinane-4-carboxamide?
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,1-dioxo-2-phenyl-1,4-thiazinane-4-carboxamide has a molecular weight of 443.57 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,1-dioxo-2-phenyl-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 142428219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).