1-(1,3-dithian-2-yl)-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene

C19H19NS2 — CID 15628519

IUPAC1-(1,3-dithian-2-yl)-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene
SMILESc1ccc2c(c1)CC1NC2(C2SCCCS2)c2ccccc21
InChIInChI=1S/C19H19NS2/c1-3-8-15-13(6-1)12-17-14-7-2-4-9-16(14)19(15,20-17)18-21-10-5-11-22-18/h1-4,6-9,17-18,20H,5,10-12H2
InChIKeyPJTKFTBQVOSAOH-UHFFFAOYSA-N
MW325.50 g/mol
LogP4.33
Rot. Bonds1

About 1-(1,3-dithian-2-yl)-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene

1-(1,3-dithian-2-yl)-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene (PubChem CID 15628519) has the molecular formula C19H19NS2 and a molecular weight of 325.50 g/mol. Its IUPAC name is 1-(1,3-dithian-2-yl)-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene.

Molecular Properties

Compound Name1-(1,3-dithian-2-yl)-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene
PubChem CID15628519
Molecular FormulaC19H19NS2
Molecular Weight325.50 g/mol
Exact Mass325.10
IUPAC Name1-(1,3-dithian-2-yl)-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene
SMILESc1ccc2c(c1)CC1NC2(C2SCCCS2)c2ccccc21
InChIInChI=1S/C19H19NS2/c1-3-8-15-13(6-1)12-17-14-7-2-4-9-16(14)19(15,20-17)18-21-10-5-11-22-18/h1-4,6-9,17-18,20H,5,10-12H2
InChIKeyPJTKFTBQVOSAOH-UHFFFAOYSA-N
XLogP4.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(1,3-dithian-2-yl)-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,3-dithian-2-yl)-2-methyl-2,3-dihydroinden-1-ol
CID 134231641
1,2-dimethyl-17-azatetracyclo[8.6.1.03,8.011,16]heptadeca-3,5,7,11,13,15-hexaene
CID 23051140
ethyl 16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-1-carboxylate
CID 14271439
13-bromo-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10(15),11,13-hexaene
CID 13194167
1-(1,3-dithian-2-yl)spiro[3H-indene-2,1'-cyclopentane]-1-ol
CID 10518764
(1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10,12,14-hexaen-4-yl)methanol
CID 15628573
(1R,9S)-13-methoxy-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10(15),11,13-hexaene
CID 15628560
1,5-dimethyl-17-azatetracyclo[8.6.1.03,8.011,16]heptadeca-3(8),4,6,11,13,15-hexaene
CID 23051143
5-bromo-1-methyl-17-azatetracyclo[8.6.1.03,8.011,16]heptadeca-3(8),4,6,11,13,15-hexaene
CID 23051179
1-methyl-4-(trifluoromethylsulfanyl)-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10,12,14-hexaene
CID 15628565
1,14-dimethyl-17-azatetracyclo[8.6.1.03,8.011,16]heptadeca-3,5,7,11(16),12,14-hexaene
CID 23051196
(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene
CID 138402144

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dithian-2-yl)-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene?
The IUPAC name of 1-(1,3-dithian-2-yl)-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene (CID 15628519) is 1-(1,3-dithian-2-yl)-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene.
What is the SMILES notation for 1-(1,3-dithian-2-yl)-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene?
The canonical SMILES for 1-(1,3-dithian-2-yl)-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene is c1ccc2c(c1)CC1NC2(C2SCCCS2)c2ccccc21.
What is the InChIKey of 1-(1,3-dithian-2-yl)-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene?
The InChIKey is PJTKFTBQVOSAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NS2/c1-3-8-15-13(6-1)12-17-14-7-2-4-9-16(14)19(15,20-17)18-21-10-5-11-22-18/h1-4,6-9,17-18,20H,5,10-12H2.
What are the key properties of 1-(1,3-dithian-2-yl)-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene?
1-(1,3-dithian-2-yl)-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene has a molecular weight of 325.50 g/mol, XLogP of 4.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dithian-2-yl)-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene is sourced from PubChem (CID 15628519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).