N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-2-sulfanylbutyl]-3-(oxan-4-ylamino)benzamide

C25H33N3O3S — CID 123313250

IUPACN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-2-sulfanylbutyl]-3-(oxan-4-ylamino)benzamide
SMILESO=C(NCC(S)C(O)CN1CCc2ccccc2C1)c1cccc(NC2CCOCC2)c1
InChIInChI=1S/C25H33N3O3S/c29-23(17-28-11-8-18-4-1-2-5-20(18)16-28)24(32)15-26-25(30)19-6-3-7-22(14-19)27-21-9-12-31-13-10-21/h1-7,14,21,23-24,27,29,32H,8-13,15-17H2,(H,26,30)
InChIKeyAEZHNVKNTHNWCG-UHFFFAOYSA-N
MW455.62 g/mol
LogP2.72
Rot. Bonds8

About N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-2-sulfanylbutyl]-3-(oxan-4-ylamino)benzamide

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-2-sulfanylbutyl]-3-(oxan-4-ylamino)benzamide (PubChem CID 123313250) has the molecular formula C25H33N3O3S and a molecular weight of 455.62 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-2-sulfanylbutyl]-3-(oxan-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-2-sulfanylbutyl]-3-(oxan-4-ylamino)benzamide
PubChem CID123313250
Molecular FormulaC25H33N3O3S
Molecular Weight455.62 g/mol
Exact Mass455.22
IUPAC NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-2-sulfanylbutyl]-3-(oxan-4-ylamino)benzamide
SMILESO=C(NCC(S)C(O)CN1CCc2ccccc2C1)c1cccc(NC2CCOCC2)c1
InChIInChI=1S/C25H33N3O3S/c29-23(17-28-11-8-18-4-1-2-5-20(18)16-28)24(32)15-26-25(30)19-6-3-7-22(14-19)27-21-9-12-31-13-10-21/h1-7,14,21,23-24,27,29,32H,8-13,15-17H2,(H,26,30)
InChIKeyAEZHNVKNTHNWCG-UHFFFAOYSA-N
XLogP2.72
TPSA73.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(2-methyloxan-4-yl)amino]benzamide
CID 123868963
N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-ylmethyl)benzamide
CID 147846071
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[2-(oxan-4-yl)propyl]benzamide
CID 147751852
N-[(2R)-2-hydroxy-3-(1,3,4,5-tetrahydroisoindol-2-yl)propyl]-3-(oxan-4-ylamino)benzamide
CID 139437878
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-fluoro-3-(oxan-4-ylamino)benzamide
CID 76901932
N-ethyl-3-(oxan-4-ylamino)benzamide
CID 43680696
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-sulfamoylbenzamide
CID 76900612
tert-butyl N-[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]phenyl]carbamate
CID 90245499
3-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide
CID 157346985
tert-butyl N-[[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]phenyl]methyl]-N-(oxan-4-yl)carbamate;ethane
CID 144655554
2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(3S)-oxolan-3-yl]amino]-3,4-dihydroisoquinolin-1-one
CID 139467710
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-carboxamide
CID 123895356

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-2-sulfanylbutyl]-3-(oxan-4-ylamino)benzamide?
The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-2-sulfanylbutyl]-3-(oxan-4-ylamino)benzamide (CID 123313250) is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-2-sulfanylbutyl]-3-(oxan-4-ylamino)benzamide.
What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-2-sulfanylbutyl]-3-(oxan-4-ylamino)benzamide?
The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-2-sulfanylbutyl]-3-(oxan-4-ylamino)benzamide is O=C(NCC(S)C(O)CN1CCc2ccccc2C1)c1cccc(NC2CCOCC2)c1.
What is the InChIKey of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-2-sulfanylbutyl]-3-(oxan-4-ylamino)benzamide?
The InChIKey is AEZHNVKNTHNWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3S/c29-23(17-28-11-8-18-4-1-2-5-20(18)16-28)24(32)15-26-25(30)19-6-3-7-22(14-19)27-21-9-12-31-13-10-21/h1-7,14,21,23-24,27,29,32H,8-13,15-17H2,(H,26,30).
What are the key properties of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-2-sulfanylbutyl]-3-(oxan-4-ylamino)benzamide?
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-2-sulfanylbutyl]-3-(oxan-4-ylamino)benzamide has a molecular weight of 455.62 g/mol, XLogP of 2.72, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-2-sulfanylbutyl]-3-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 123313250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).