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

C23H36N4O2S — CID 142428249

IUPACN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,4-thiazepan-4-yl)piperidine-1-carboxamide
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)N1CCCC(N2CCCSCC2)C1
InChIInChI=1S/C23H36N4O2S/c28-22(18-25-11-8-19-5-1-2-6-20(19)16-25)15-24-23(29)27-9-3-7-21(17-27)26-10-4-13-30-14-12-26/h1-2,5-6,21-22,28H,3-4,7-18H2,(H,24,29)/t21?,22-/m0/s1
InChIKeyCNYOJEPSIOJYFA-KEKNWZKVSA-N
MW432.63 g/mol
LogP2.02
Rot. Bonds5

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

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,4-thiazepan-4-yl)piperidine-1-carboxamide (PubChem CID 142428249) has the molecular formula C23H36N4O2S and a molecular weight of 432.63 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,4-thiazepan-4-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,4-thiazepan-4-yl)piperidine-1-carboxamide
PubChem CID142428249
Molecular FormulaC23H36N4O2S
Molecular Weight432.63 g/mol
Exact Mass432.26
IUPAC NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,4-thiazepan-4-yl)piperidine-1-carboxamide
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)N1CCCC(N2CCCSCC2)C1
InChIInChI=1S/C23H36N4O2S/c28-22(18-25-11-8-19-5-1-2-6-20(19)16-25)15-24-23(29)27-9-3-7-21(17-27)26-10-4-13-30-14-12-26/h1-2,5-6,21-22,28H,3-4,7-18H2,(H,24,29)/t21?,22-/m0/s1
InChIKeyCNYOJEPSIOJYFA-KEKNWZKVSA-N
XLogP2.02
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.63
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-thiomorpholin-4-ylpiperidine-1-carboxamide;sulfane
CID 162157988
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-morpholin-4-ylpyrrolidine-1-carboxamide;sulfane
CID 159383802
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;sulfane
CID 162003399
3-(2,3-dihydro-1H-imidazol-4-yl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperidine-1-carboxamide
CID 142428276
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-methylsulfonyl-1,4-diazepane-1-carboxamide;sulfane
CID 157197440
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxamide
CID 142428388
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidine-1-carboxamide;sulfane
CID 158609349
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydroindole-1-carboxamide
CID 142428204
N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]oxane-3-carboxamide
CID 122136771
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(morpholine-4-carbonyl)azetidine-1-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)azetidine-1-carboxamide
CID 167692979
benzyl 3-[1-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]piperidin-3-yl]azepane-2-carboxylate
CID 167214009
[[3-(4-benzylpiperazin-1-yl)piperidine-1-carbonyl]amino]methyl-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phosphinous acid
CID 155204714

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,4-thiazepan-4-yl)piperidine-1-carboxamide?
The IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,4-thiazepan-4-yl)piperidine-1-carboxamide (CID 142428249) is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,4-thiazepan-4-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,4-thiazepan-4-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,4-thiazepan-4-yl)piperidine-1-carboxamide is O=C(NC[C@H](O)CN1CCc2ccccc2C1)N1CCCC(N2CCCSCC2)C1.
What is the InChIKey of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,4-thiazepan-4-yl)piperidine-1-carboxamide?
The InChIKey is CNYOJEPSIOJYFA-KEKNWZKVSA-N. The full InChI is InChI=1S/C23H36N4O2S/c28-22(18-25-11-8-19-5-1-2-6-20(19)16-25)15-24-23(29)27-9-3-7-21(17-27)26-10-4-13-30-14-12-26/h1-2,5-6,21-22,28H,3-4,7-18H2,(H,24,29)/t21?,22-/m0/s1.
What are the key properties of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,4-thiazepan-4-yl)piperidine-1-carboxamide?
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,4-thiazepan-4-yl)piperidine-1-carboxamide has a molecular weight of 432.63 g/mol, XLogP of 2.02, 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]-3-(1,4-thiazepan-4-yl)piperidine-1-carboxamide is sourced from PubChem (CID 142428249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).