N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-thiomorpholin-4-ylpiperidine-1-carboxamide;sulfane

C22H36N4O2S2 — CID 162157988

IUPACN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-thiomorpholin-4-ylpiperidine-1-carboxamide;sulfane
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)N1CCCC(N2CCSCC2)C1.S
InChIInChI=1S/C22H34N4O2S.H2S/c27-21(17-24-9-7-18-4-1-2-5-19(18)15-24)14-23-22(28)26-8-3-6-20(16-26)25-10-12-29-13-11-25;/h1-2,4-5,20-21,27H,3,6-17H2,(H,23,28);1H2/t20?,21-;/m0./s1
InChIKeyZMBWHTWEWNUFKX-NPTNJNKCSA-N
MW452.69 g/mol
LogP1.74
Rot. Bonds5

About N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-thiomorpholin-4-ylpiperidine-1-carboxamide;sulfane

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-thiomorpholin-4-ylpiperidine-1-carboxamide;sulfane (PubChem CID 162157988) has the molecular formula C22H36N4O2S2 and a molecular weight of 452.69 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-thiomorpholin-4-ylpiperidine-1-carboxamide;sulfane.

Molecular Properties

Compound NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-thiomorpholin-4-ylpiperidine-1-carboxamide;sulfane
PubChem CID162157988
Molecular FormulaC22H36N4O2S2
Molecular Weight452.69 g/mol
Exact Mass452.23
IUPAC NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-thiomorpholin-4-ylpiperidine-1-carboxamide;sulfane
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)N1CCCC(N2CCSCC2)C1.S
InChIInChI=1S/C22H34N4O2S.H2S/c27-21(17-24-9-7-18-4-1-2-5-19(18)15-24)14-23-22(28)26-8-3-6-20(16-26)25-10-12-29-13-11-25;/h1-2,4-5,20-21,27H,3,6-17H2,(H,23,28);1H2/t20?,21-;/m0./s1
InChIKeyZMBWHTWEWNUFKX-NPTNJNKCSA-N
XLogP1.74
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.69
LogP ≤ 51.74
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-(1,4-thiazepan-4-yl)piperidine-1-carboxamide
CID 142428249
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-[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
N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]oxane-3-carboxamide
CID 122136771

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-thiomorpholin-4-ylpiperidine-1-carboxamide;sulfane?
The IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-thiomorpholin-4-ylpiperidine-1-carboxamide;sulfane (CID 162157988) is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-thiomorpholin-4-ylpiperidine-1-carboxamide;sulfane.
What is the SMILES notation for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-thiomorpholin-4-ylpiperidine-1-carboxamide;sulfane?
The canonical SMILES for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-thiomorpholin-4-ylpiperidine-1-carboxamide;sulfane is O=C(NC[C@H](O)CN1CCc2ccccc2C1)N1CCCC(N2CCSCC2)C1.S.
What is the InChIKey of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-thiomorpholin-4-ylpiperidine-1-carboxamide;sulfane?
The InChIKey is ZMBWHTWEWNUFKX-NPTNJNKCSA-N. The full InChI is InChI=1S/C22H34N4O2S.H2S/c27-21(17-24-9-7-18-4-1-2-5-19(18)15-24)14-23-22(28)26-8-3-6-20(16-26)25-10-12-29-13-11-25;/h1-2,4-5,20-21,27H,3,6-17H2,(H,23,28);1H2/t20?,21-;/m0./s1.
What are the key properties of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-thiomorpholin-4-ylpiperidine-1-carboxamide;sulfane?
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-thiomorpholin-4-ylpiperidine-1-carboxamide;sulfane has a molecular weight of 452.69 g/mol, XLogP of 1.74, 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-thiomorpholin-4-ylpiperidine-1-carboxamide;sulfane is sourced from PubChem (CID 162157988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).