9-(2-pyrrolidin-1-ylethyl)-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene

C16H18N4S — CID 46702209

IUPAC9-(2-pyrrolidin-1-ylethyl)-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
SMILESc1cc2c(cn1)Sc1ccncc1N2CCN1CCCC1
InChIInChI=1S/C16H18N4S/c1-2-8-19(7-1)9-10-20-13-3-5-18-12-16(13)21-15-4-6-17-11-14(15)20/h3-6,11-12H,1-2,7-10H2
InChIKeyGZSYOUGFDGKRQK-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.18
Rot. Bonds3

About 9-(2-pyrrolidin-1-ylethyl)-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene

9-(2-pyrrolidin-1-ylethyl)-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene (PubChem CID 46702209) has the molecular formula C16H18N4S and a molecular weight of 298.41 g/mol. Its IUPAC name is 9-(2-pyrrolidin-1-ylethyl)-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene.

Molecular Properties

Compound Name9-(2-pyrrolidin-1-ylethyl)-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
PubChem CID46702209
Molecular FormulaC16H18N4S
Molecular Weight298.41 g/mol
Exact Mass298.13
IUPAC Name9-(2-pyrrolidin-1-ylethyl)-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
SMILESc1cc2c(cn1)Sc1ccncc1N2CCN1CCCC1
InChIInChI=1S/C16H18N4S/c1-2-8-19(7-1)9-10-20-13-3-5-18-12-16(13)21-15-4-6-17-11-14(15)20/h3-6,11-12H,1-2,7-10H2
InChIKeyGZSYOUGFDGKRQK-UHFFFAOYSA-N
XLogP3.18
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-(2-pyrrolidin-1-ylethyl)-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene with MolForge

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Related Compounds

9-ethyl-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
CID 16742382
N,N-diethyl-2-(2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl)ethanamine
CID 16742386
3-chloro-10-(2-piperidin-1-ylethyl)pyrido[3,2-b][1,4]benzothiazine
CID 110175027
5-methylpyrido[3,4-b][1,4]benzothiazine
CID 23521305
10-(2-pyridin-3-ylethyl)phenothiazine
CID 134853152
2,9-dithia-5,13-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
CID 11506792
3-(2-pyrrolidin-1-ylethyl)pyridine
CID 23273673
2,3-bis(ethenyl)-4-(2-pyrrolidin-1-ylethyl)-1,4-benzothiazine
CID 91465268
2-[4-(3-chloro-4-pyridinyl)-1,4-diazepan-1-yl]ethanol
CID 79839795
10-(2-methyl-4-pyrrolidin-1-ylbutyl)phenothiazine
CID 15882871
3-(3-pyrrolidin-1-ylpropyl)pyridine
CID 70096862
3-(2-piperidin-1-ylethyl)pyrido[3,4-d]pyrimidin-4-one
CID 99841378

Frequently Asked Questions

What is the IUPAC name of 9-(2-pyrrolidin-1-ylethyl)-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
The IUPAC name of 9-(2-pyrrolidin-1-ylethyl)-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene (CID 46702209) is 9-(2-pyrrolidin-1-ylethyl)-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene.
What is the SMILES notation for 9-(2-pyrrolidin-1-ylethyl)-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
The canonical SMILES for 9-(2-pyrrolidin-1-ylethyl)-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene is c1cc2c(cn1)Sc1ccncc1N2CCN1CCCC1.
What is the InChIKey of 9-(2-pyrrolidin-1-ylethyl)-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
The InChIKey is GZSYOUGFDGKRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S/c1-2-8-19(7-1)9-10-20-13-3-5-18-12-16(13)21-15-4-6-17-11-14(15)20/h3-6,11-12H,1-2,7-10H2.
What are the key properties of 9-(2-pyrrolidin-1-ylethyl)-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
9-(2-pyrrolidin-1-ylethyl)-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene has a molecular weight of 298.41 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-pyrrolidin-1-ylethyl)-2-thia-5,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene is sourced from PubChem (CID 46702209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).