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

C23H29N3O2S — CID 142428242

IUPACN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-phenylthiomorpholine-4-carboxamide
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)N1CCSC(c2ccccc2)C1
InChIInChI=1S/C23H29N3O2S/c27-21(16-25-11-10-18-6-4-5-9-20(18)15-25)14-24-23(28)26-12-13-29-22(17-26)19-7-2-1-3-8-19/h1-9,21-22,27H,10-17H2,(H,24,28)/t21-,22?/m0/s1
InChIKeyVQWMIOJCLWPRMA-HMTLIYDFSA-N
MW411.57 g/mol
LogP2.91
Rot. Bonds5

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

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-phenylthiomorpholine-4-carboxamide (PubChem CID 142428242) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-phenylthiomorpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-phenylthiomorpholine-4-carboxamide
PubChem CID142428242
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-phenylthiomorpholine-4-carboxamide
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)N1CCSC(c2ccccc2)C1
InChIInChI=1S/C23H29N3O2S/c27-21(16-25-11-10-18-6-4-5-9-20(18)15-25)14-24-23(28)26-12-13-29-22(17-26)19-7-2-1-3-8-19/h1-9,21-22,27H,10-17H2,(H,24,28)/t21-,22?/m0/s1
InChIKeyVQWMIOJCLWPRMA-HMTLIYDFSA-N
XLogP2.91
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

US11485731, Example 1BU
CID 142428207
US11485731, Example 1BF
CID 142428361
US11485731, Example 1AO
CID 142428206
US11485731, Example 1CO
CID 142428214
US11485731, Example 1CG
CID 142428219
US11485731, Example 1BX
CID 142428220
US11485731, Example 1U
CID 142428235
US11485731, Example 1CF
CID 142428240
US11485731, Example 1AN
CID 142428244
US11485731, Example 1CB
CID 142428249
US11485731, Example 1AG
CID 142428260
US11485731, Example 1Q
CID 142428268

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-phenylthiomorpholine-4-carboxamide?
The IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-phenylthiomorpholine-4-carboxamide (CID 142428242) is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-phenylthiomorpholine-4-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-phenylthiomorpholine-4-carboxamide?
The canonical SMILES for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-phenylthiomorpholine-4-carboxamide is O=C(NC[C@H](O)CN1CCc2ccccc2C1)N1CCSC(c2ccccc2)C1.
What is the InChIKey of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-phenylthiomorpholine-4-carboxamide?
The InChIKey is VQWMIOJCLWPRMA-HMTLIYDFSA-N. The full InChI is InChI=1S/C23H29N3O2S/c27-21(16-25-11-10-18-6-4-5-9-20(18)15-25)14-24-23(28)26-12-13-29-22(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]-2-phenylthiomorpholine-4-carboxamide?
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-phenylthiomorpholine-4-carboxamide has a molecular weight of 411.57 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-phenylthiomorpholine-4-carboxamide is sourced from PubChem (CID 142428242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).