3-chloro-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide;N,N-dimethyl-3-(pyrazolo[1,5-a]pyridin-5-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide

C31H32ClN11O2S2 — CID 161226102

IUPAC3-chloro-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide;N,N-dimethyl-3-(pyrazolo[1,5-a]pyridin-5-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide
SMILESCN(C)C(=O)N1CCc2c(sc3ncnc(Cl)c23)C1.CN(C)C(=O)N1CCc2c(sc3ncnc(Nc4ccn5nccc5c4)c23)C1
InChIInChI=1S/C19H19N7OS.C12H13ClN4OS/c1-24(2)19(27)25-7-5-14-15(10-25)28-18-16(14)17(20-11-21-18)23-12-4-8-26-13(9-12)3-6-22-26;1-16(2)12(18)17-4-3-7-8(5-17)19-11-9(7)10(13)14-6-15-11/h3-4,6,8-9,11H,5,7,10H2,1-2H3,(H,20,21,23);6H,3-5H2,1-2H3
InChIKeyUYDKLRVTRSRONB-UHFFFAOYSA-N
MW690.26 g/mol
LogP5.51
Rot. Bonds2

About 3-chloro-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide;N,N-dimethyl-3-(pyrazolo[1,5-a]pyridin-5-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide

3-chloro-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide;N,N-dimethyl-3-(pyrazolo[1,5-a]pyridin-5-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide (PubChem CID 161226102) has the molecular formula C31H32ClN11O2S2 and a molecular weight of 690.26 g/mol. Its IUPAC name is 3-chloro-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide;N,N-dimethyl-3-(pyrazolo[1,5-a]pyridin-5-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide.

Molecular Properties

Compound Name3-chloro-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide;N,N-dimethyl-3-(pyrazolo[1,5-a]pyridin-5-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide
PubChem CID161226102
Molecular FormulaC31H32ClN11O2S2
Molecular Weight690.26 g/mol
Exact Mass689.19
IUPAC Name3-chloro-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide;N,N-dimethyl-3-(pyrazolo[1,5-a]pyridin-5-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide
SMILESCN(C)C(=O)N1CCc2c(sc3ncnc(Cl)c23)C1.CN(C)C(=O)N1CCc2c(sc3ncnc(Nc4ccn5nccc5c4)c23)C1
InChIInChI=1S/C19H19N7OS.C12H13ClN4OS/c1-24(2)19(27)25-7-5-14-15(10-25)28-18-16(14)17(20-11-21-18)23-12-4-8-26-13(9-12)3-6-22-26;1-16(2)12(18)17-4-3-7-8(5-17)19-11-9(7)10(13)14-6-15-11/h3-4,6,8-9,11H,5,7,10H2,1-2H3,(H,20,21,23);6H,3-5H2,1-2H3
InChIKeyUYDKLRVTRSRONB-UHFFFAOYSA-N
XLogP5.51
TPSA127.99 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.26
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 3-chloro-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide;N,N-dimethyl-3-(pyrazolo[1,5-a]pyridin-5-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide 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

US10487092, Example 47
CID 121414415
US10487092, Example 48
CID 121414460
US10487092, Example 59
CID 134587582
US10487092, Example 45
CID 121414384
US10487092, Example 73
CID 121414385
US10487092, Example 51
CID 121414389
US10487092, Example 67
CID 121414394
US10487092, Example 76
CID 121414398
US10487092, Example 77
CID 121414419
US10487092, Example 72
CID 121414420
US10487092, Example 53
CID 121414429
US10487092, Example 68
CID 121414432

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide;N,N-dimethyl-3-(pyrazolo[1,5-a]pyridin-5-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide?
The IUPAC name of 3-chloro-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide;N,N-dimethyl-3-(pyrazolo[1,5-a]pyridin-5-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide (CID 161226102) is 3-chloro-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide;N,N-dimethyl-3-(pyrazolo[1,5-a]pyridin-5-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide.
What is the SMILES notation for 3-chloro-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide;N,N-dimethyl-3-(pyrazolo[1,5-a]pyridin-5-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide?
The canonical SMILES for 3-chloro-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide;N,N-dimethyl-3-(pyrazolo[1,5-a]pyridin-5-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide is CN(C)C(=O)N1CCc2c(sc3ncnc(Cl)c23)C1.CN(C)C(=O)N1CCc2c(sc3ncnc(Nc4ccn5nccc5c4)c23)C1.
What is the InChIKey of 3-chloro-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide;N,N-dimethyl-3-(pyrazolo[1,5-a]pyridin-5-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide?
The InChIKey is UYDKLRVTRSRONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7OS.C12H13ClN4OS/c1-24(2)19(27)25-7-5-14-15(10-25)28-18-16(14)17(20-11-21-18)23-12-4-8-26-13(9-12)3-6-22-26;1-16(2)12(18)17-4-3-7-8(5-17)19-11-9(7)10(13)14-6-15-11/h3-4,6,8-9,11H,5,7,10H2,1-2H3,(H,20,21,23);6H,3-5H2,1-2H3.
What are the key properties of 3-chloro-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide;N,N-dimethyl-3-(pyrazolo[1,5-a]pyridin-5-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide?
3-chloro-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide;N,N-dimethyl-3-(pyrazolo[1,5-a]pyridin-5-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide has a molecular weight of 690.26 g/mol, XLogP of 5.51, 2 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N,N-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxamide;N,N-dimethyl-3-(pyrazolo[1,5-a]pyridin-5-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide is sourced from PubChem (CID 161226102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).