N-(2-piperidin-4-ylsulfanylethyl)-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;dihydrochloride

C17H22Cl2N4OS2 — CID 139919124

IUPACN-(2-piperidin-4-ylsulfanylethyl)-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCCSC1CCNCC1)C1=Cc2cnc3cccc(n23)S1
InChIInChI=1S/C17H20N4OS2.2ClH/c22-17(19-8-9-23-13-4-6-18-7-5-13)14-10-12-11-20-15-2-1-3-16(24-14)21(12)15;;/h1-3,10-11,13,18H,4-9H2,(H,19,22);2*1H
InChIKeyNVWZTCCFAGAHPP-UHFFFAOYSA-N
MW433.43 g/mol
LogP3.23
Rot. Bonds5

About N-(2-piperidin-4-ylsulfanylethyl)-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;dihydrochloride

N-(2-piperidin-4-ylsulfanylethyl)-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;dihydrochloride (PubChem CID 139919124) has the molecular formula C17H22Cl2N4OS2 and a molecular weight of 433.43 g/mol. Its IUPAC name is N-(2-piperidin-4-ylsulfanylethyl)-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-(2-piperidin-4-ylsulfanylethyl)-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;dihydrochloride
PubChem CID139919124
Molecular FormulaC17H22Cl2N4OS2
Molecular Weight433.43 g/mol
Exact Mass432.06
IUPAC NameN-(2-piperidin-4-ylsulfanylethyl)-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCCSC1CCNCC1)C1=Cc2cnc3cccc(n23)S1
InChIInChI=1S/C17H20N4OS2.2ClH/c22-17(19-8-9-23-13-4-6-18-7-5-13)14-10-12-11-20-15-2-1-3-16(24-14)21(12)15;;/h1-3,10-11,13,18H,4-9H2,(H,19,22);2*1H
InChIKeyNVWZTCCFAGAHPP-UHFFFAOYSA-N
XLogP3.23
TPSA58.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,5-dihydro-1H-pyrrol-3-yl)ethyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;dihydrochloride
CID 70246993
N-[3-[1-(4-sulfamoylbenzoyl)piperidin-4-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;hydrochloride
CID 139919022
N-[3-(3-fluorophenyl)-1-piperidin-4-ylpropyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide
CID 67603745
3-methyl-N-piperidin-4-yl-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide
CID 139804843
N-(2-cyclopentylsulfanylethyl)quinoxaline-2-carboxamide
CID 75403017
N-[[1-(3-phenylpropyl)piperidin-4-yl]methyl]-3-(7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaen-6-yl)prop-2-enamide;dihydrochloride
CID 70247174
N-(2-cyclopentylsulfanylethyl)-2-thiophen-2-ylacetamide
CID 94101567
N-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-piperidin-4-ylsulfanylethanamine
CID 114128261
N-(2-cyclopentylsulfanylethyl)-4-phenylbenzamide
CID 100669575
N-(6-chloro-3-pyridinyl)-2-piperidin-4-ylsulfanylacetamide
CID 114627925
N-(3-phenoxypropyl)-2-piperidin-4-ylsulfanylacetamide
CID 114627443
N-(2-cyclopentylsulfanylethyl)-2-methylsulfanylbenzamide
CID 94101618

Frequently Asked Questions

What is the IUPAC name of N-(2-piperidin-4-ylsulfanylethyl)-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;dihydrochloride?
The IUPAC name of N-(2-piperidin-4-ylsulfanylethyl)-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;dihydrochloride (CID 139919124) is N-(2-piperidin-4-ylsulfanylethyl)-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;dihydrochloride.
What is the SMILES notation for N-(2-piperidin-4-ylsulfanylethyl)-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;dihydrochloride?
The canonical SMILES for N-(2-piperidin-4-ylsulfanylethyl)-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;dihydrochloride is Cl.Cl.O=C(NCCSC1CCNCC1)C1=Cc2cnc3cccc(n23)S1.
What is the InChIKey of N-(2-piperidin-4-ylsulfanylethyl)-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;dihydrochloride?
The InChIKey is NVWZTCCFAGAHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS2.2ClH/c22-17(19-8-9-23-13-4-6-18-7-5-13)14-10-12-11-20-15-2-1-3-16(24-14)21(12)15;;/h1-3,10-11,13,18H,4-9H2,(H,19,22);2*1H.
What are the key properties of N-(2-piperidin-4-ylsulfanylethyl)-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;dihydrochloride?
N-(2-piperidin-4-ylsulfanylethyl)-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;dihydrochloride has a molecular weight of 433.43 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-piperidin-4-ylsulfanylethyl)-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;dihydrochloride is sourced from PubChem (CID 139919124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).