10-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;ethane

C18H22ClN5S2 — CID 178018922

IUPAC10-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;ethane
SMILESCC.CSc1nc(N2CC3CCC(C2)N3)c2c(n1)sc1c(Cl)nccc12
InChIInChI=1S/C16H16ClN5S2.C2H6/c1-23-16-20-14(22-6-8-2-3-9(7-22)19-8)11-10-4-5-18-13(17)12(10)24-15(11)21-16;1-2/h4-5,8-9,19H,2-3,6-7H2,1H3;1-2H3
InChIKeySNMPRMQGLWWJJW-UHFFFAOYSA-N
MW408.00 g/mol
LogP4.58
Rot. Bonds2

About 10-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;ethane

10-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;ethane (PubChem CID 178018922) has the molecular formula C18H22ClN5S2 and a molecular weight of 408.00 g/mol. Its IUPAC name is 10-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;ethane.

Molecular Properties

Compound Name10-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;ethane
PubChem CID178018922
Molecular FormulaC18H22ClN5S2
Molecular Weight408.00 g/mol
Exact Mass407.10
IUPAC Name10-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;ethane
SMILESCC.CSc1nc(N2CC3CCC(C2)N3)c2c(n1)sc1c(Cl)nccc12
InChIInChI=1S/C16H16ClN5S2.C2H6/c1-23-16-20-14(22-6-8-2-3-9(7-22)19-8)11-10-4-5-18-13(17)12(10)24-15(11)21-16;1-2/h4-5,8-9,19H,2-3,6-7H2,1H3;1-2H3
InChIKeySNMPRMQGLWWJJW-UHFFFAOYSA-N
XLogP4.58
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.00
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 10-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;ethane with MolForge

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Related Compounds

10-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 172588177
3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-(5-ethynyl-6-fluoro-1H-benzo[f]indazol-4-yl)-5-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;propane
CID 172588032
2-amino-4-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methoxy]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 172588152
3-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane
CID 172880433
1-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-(5-ethynyl-6-fluoro-1H-benzo[f]indazol-4-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxymethyl]cyclopropane-1-carbaldehyde;N-methylmethanamine
CID 172588326
10-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methoxy-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;(2,2-difluorocyclopropyl)methoxymethylbenzene
CID 172588320
2-amino-4-[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-[[(1R)-2,2-difluoro-1-(phenylmethoxymethyl)cyclopropyl]methoxy]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 172588097
3-[2-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxy]ethyl]-1,3-oxazolidin-2-one
CID 172588001
7-bromo-13-(3,8-diazabicyclo[3.2.1]octan-3-yl)-11-ethylsulfanyl-5,6,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene;ethane
CID 177199134
tert-butyl (1R,5S)-3-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 162766371
4-(3-azabicyclo[3.2.1]octan-3-yl)-5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine
CID 174147734
2-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]oxymethyl]oxolane-2-carbonitrile
CID 172588251

Frequently Asked Questions

What is the IUPAC name of 10-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;ethane?
The IUPAC name of 10-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;ethane (CID 178018922) is 10-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;ethane.
What is the SMILES notation for 10-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;ethane?
The canonical SMILES for 10-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;ethane is CC.CSc1nc(N2CC3CCC(C2)N3)c2c(n1)sc1c(Cl)nccc12.
What is the InChIKey of 10-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;ethane?
The InChIKey is SNMPRMQGLWWJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5S2.C2H6/c1-23-16-20-14(22-6-8-2-3-9(7-22)19-8)11-10-4-5-18-13(17)12(10)24-15(11)21-16;1-2/h4-5,8-9,19H,2-3,6-7H2,1H3;1-2H3.
What are the key properties of 10-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;ethane?
10-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;ethane has a molecular weight of 408.00 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;ethane is sourced from PubChem (CID 178018922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).