N,N-dimethyl-3-(18-thia-11,13-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaen-11-yl)propan-1-amine

C20H21N3S — CID 110174266

IUPACN,N-dimethyl-3-(18-thia-11,13-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaen-11-yl)propan-1-amine
SMILESCN(C)CCCN1c2ccc3ccccc3c2Sc2cccnc21
InChIInChI=1S/C20H21N3S/c1-22(2)13-6-14-23-17-11-10-15-7-3-4-8-16(15)19(17)24-18-9-5-12-21-20(18)23/h3-5,7-12H,6,13-14H2,1-2H3
InChIKeyHXEUGMHTNWCIJI-UHFFFAOYSA-N
MW335.48 g/mol
LogP4.79
Rot. Bonds4

About N,N-dimethyl-3-(18-thia-11,13-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaen-11-yl)propan-1-amine

N,N-dimethyl-3-(18-thia-11,13-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaen-11-yl)propan-1-amine (PubChem CID 110174266) has the molecular formula C20H21N3S and a molecular weight of 335.48 g/mol. Its IUPAC name is N,N-dimethyl-3-(18-thia-11,13-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaen-11-yl)propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-(18-thia-11,13-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaen-11-yl)propan-1-amine
PubChem CID110174266
Molecular FormulaC20H21N3S
Molecular Weight335.48 g/mol
Exact Mass335.15
IUPAC NameN,N-dimethyl-3-(18-thia-11,13-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaen-11-yl)propan-1-amine
SMILESCN(C)CCCN1c2ccc3ccccc3c2Sc2cccnc21
InChIInChI=1S/C20H21N3S/c1-22(2)13-6-14-23-17-11-10-15-7-3-4-8-16(15)19(17)24-18-9-5-12-21-20(18)23/h3-5,7-12H,6,13-14H2,1-2H3
InChIKeyHXEUGMHTNWCIJI-UHFFFAOYSA-N
XLogP4.79
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.48
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N,N-dimethyl-3-(18-thia-11,13-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaen-11-yl)propan-1-amine with MolForge

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Related Compounds

N,N-dimethyl-3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-1-amine;dihydrochloride
CID 71587927
3-(7-chloropyrido[3,2-b][1,4]benzothiazin-10-yl)-N,N-dimethylpropan-1-amine
CID 139362521
3-pyrido[3,2-b][1,4]benzothiazin-10-yl-N,N-bis(trideuteriomethyl)propan-1-amine
CID 71751860
1-[10-[3-(dimethylamino)propyl]pyrido[3,2-b][1,4]benzothiazin-7-yl]ethanone;hydrochloride
CID 110174629
3-[9-[3-(dimethylamino)propyl]-5-nitro-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-2-yl]-N,N-dimethylpropan-1-amine
CID 11761176
dimethyl-bis(2-pyrido[3,2-b][1,4]benzothiazin-10-ylethyl)azanium
CID 68631134
2,9-bis[3-(dimethylamino)propyl]-2,4,9,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene-5-carbaldehyde
CID 11058062
cyclopentane;dimethyl-bis(2-pyrido[3,2-b][1,4]benzothiazin-10-ylethyl)azanium
CID 68631133
N,N,2,2-tetramethyl-3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-1-amine
CID 110178852
N,N-dimethyl-3-(6-phenyl-5,6-dihydropyrido[2,3-b][1,4]benzodiazepin-11-yl)propan-1-amine;hydrate;dihydrochloride
CID 15586708
N,N-dimethyl-1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-amine;hydron;chloride
CID 74763974
but-2-enedioic acid;3-(8-chloro-6-phenylpyrido[2,3-b][1,4]benzodiazepin-11-yl)-N,N-dimethylpropan-1-amine
CID 70491500

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-(18-thia-11,13-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaen-11-yl)propan-1-amine?
The IUPAC name of N,N-dimethyl-3-(18-thia-11,13-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaen-11-yl)propan-1-amine (CID 110174266) is N,N-dimethyl-3-(18-thia-11,13-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaen-11-yl)propan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-(18-thia-11,13-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaen-11-yl)propan-1-amine?
The canonical SMILES for N,N-dimethyl-3-(18-thia-11,13-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaen-11-yl)propan-1-amine is CN(C)CCCN1c2ccc3ccccc3c2Sc2cccnc21.
What is the InChIKey of N,N-dimethyl-3-(18-thia-11,13-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaen-11-yl)propan-1-amine?
The InChIKey is HXEUGMHTNWCIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3S/c1-22(2)13-6-14-23-17-11-10-15-7-3-4-8-16(15)19(17)24-18-9-5-12-21-20(18)23/h3-5,7-12H,6,13-14H2,1-2H3.
What are the key properties of N,N-dimethyl-3-(18-thia-11,13-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaen-11-yl)propan-1-amine?
N,N-dimethyl-3-(18-thia-11,13-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaen-11-yl)propan-1-amine has a molecular weight of 335.48 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-(18-thia-11,13-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaen-11-yl)propan-1-amine is sourced from PubChem (CID 110174266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).