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

C16H18Cl2N4OS — CID 70246993

IUPACN-[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
SMILESCl.Cl.O=C(NCCC1=CCNC1)C1=Cc2cnc3cccc(n23)S1
InChIInChI=1S/C16H16N4OS.2ClH/c21-16(18-7-5-11-4-6-17-9-11)13-8-12-10-19-14-2-1-3-15(22-13)20(12)14;;/h1-4,8,10,17H,5-7,9H2,(H,18,21);2*1H
InChIKeyICQZRISJXLPHCK-UHFFFAOYSA-N
MW385.32 g/mol
LogP2.66
Rot. Bonds4

About 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

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 (PubChem CID 70246993) has the molecular formula C16H18Cl2N4OS and a molecular weight of 385.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID70246993
Molecular FormulaC16H18Cl2N4OS
Molecular Weight385.32 g/mol
Exact Mass384.06
IUPAC NameN-[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
SMILESCl.Cl.O=C(NCCC1=CCNC1)C1=Cc2cnc3cccc(n23)S1
InChIInChI=1S/C16H16N4OS.2ClH/c21-16(18-7-5-11-4-6-17-9-11)13-8-12-10-19-14-2-1-3-15(22-13)20(12)14;;/h1-4,8,10,17H,5-7,9H2,(H,18,21);2*1H
InChIKeyICQZRISJXLPHCK-UHFFFAOYSA-N
XLogP2.66
TPSA58.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.32
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
N-[3-[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]propyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide;trihydrochloride
CID 70246733
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-[[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
2,6-dihydroxy-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]benzamide
CID 107690529
5-chloro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyridine-2-carboxamide
CID 107487182
2-methyl-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]-1,3-thiazole-5-carboxamide
CID 114031328
N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]isoquinoline-1-carboxamide
CID 107487027
2-bromo-3-fluoro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]benzamide
CID 107486823
N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 107486709
3-chloro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyridine-4-carboxamide
CID 107487044
4-tert-butyl-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]thiadiazole-5-carboxamide
CID 107487037

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cl.Cl.O=C(NCCC1=CCNC1)C1=Cc2cnc3cccc(n23)S1.
What is the InChIKey of 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?
The InChIKey is ICQZRISJXLPHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS.2ClH/c21-16(18-7-5-11-4-6-17-9-11)13-8-12-10-19-14-2-1-3-15(22-13)20(12)14;;/h1-4,8,10,17H,5-7,9H2,(H,18,21);2*1H.
What are the key properties of 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?
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 has a molecular weight of 385.32 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70246993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).