9-(2-chlorophenyl)-3-methyl-N,N-dipropyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxamide

C25H28ClN5OS — CID 3081067

IUPAC9-(2-chlorophenyl)-3-methyl-N,N-dipropyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxamide
SMILESCCCN(CCC)C(=O)C1Cc2sc3c(c2C1)C(c1ccccc1Cl)=NCc1nnc(C)n1-3
InChIInChI=1S/C25H28ClN5OS/c1-4-10-30(11-5-2)24(32)16-12-18-20(13-16)33-25-22(18)23(17-8-6-7-9-19(17)26)27-14-21-29-28-15(3)31(21)25/h6-9,16H,4-5,10-14H2,1-3H3
InChIKeySCSIRWUYQVAIRL-UHFFFAOYSA-N
MW482.05 g/mol
LogP5.01
Rot. Bonds6

About 9-(2-chlorophenyl)-3-methyl-N,N-dipropyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxamide

9-(2-chlorophenyl)-3-methyl-N,N-dipropyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxamide (PubChem CID 3081067) has the molecular formula C25H28ClN5OS and a molecular weight of 482.05 g/mol. Its IUPAC name is 9-(2-chlorophenyl)-3-methyl-N,N-dipropyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxamide.

Molecular Properties

Compound Name9-(2-chlorophenyl)-3-methyl-N,N-dipropyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxamide
PubChem CID3081067
Molecular FormulaC25H28ClN5OS
Molecular Weight482.05 g/mol
Exact Mass481.17
IUPAC Name9-(2-chlorophenyl)-3-methyl-N,N-dipropyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxamide
SMILESCCCN(CCC)C(=O)C1Cc2sc3c(c2C1)C(c1ccccc1Cl)=NCc1nnc(C)n1-3
InChIInChI=1S/C25H28ClN5OS/c1-4-10-30(11-5-2)24(32)16-12-18-20(13-16)33-25-22(18)23(17-8-6-7-9-19(17)26)27-14-21-29-28-15(3)31(21)25/h6-9,16H,4-5,10-14H2,1-3H3
InChIKeySCSIRWUYQVAIRL-UHFFFAOYSA-N
XLogP5.01
TPSA63.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.05
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-(2-chlorophenyl)-3-methyl-N,N-dipropyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxamide with MolForge

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Related Compounds

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CID 65923
(4S)-6-(2-Chlorophenyl)-9-(cyclopropylcarbonyl)-7,8,9,10-tetrahydro-1,4-dimethyl-4H-pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine
CID 3035214
Ro-6870810
CID 54670351
Cpi-203
CID 71291068
1-[3-[7-(2-Chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]-3,4-dihydroquinolin-2-one
CID 14851874
2-[3-[7-(2-Chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]isoquinolin-1-one
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WO2022101377, Example 73
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WO2022101377, Example 50
CID 164607720
1-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]-3H-indol-2-one
CID 14851861
2-{3-[4-(2-Chloro-phenyl)-9-methyl-6H-1-thia-5,7,8,9a-tetraaza-cyclopenta[e]azulen-2-yl]-prop-2-ynyl}-3,4-dihydro-2H-isoquinolin-1-one
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Frequently Asked Questions

What is the IUPAC name of 9-(2-chlorophenyl)-3-methyl-N,N-dipropyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxamide?
The IUPAC name of 9-(2-chlorophenyl)-3-methyl-N,N-dipropyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxamide (CID 3081067) is 9-(2-chlorophenyl)-3-methyl-N,N-dipropyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxamide.
What is the SMILES notation for 9-(2-chlorophenyl)-3-methyl-N,N-dipropyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxamide?
The canonical SMILES for 9-(2-chlorophenyl)-3-methyl-N,N-dipropyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxamide is CCCN(CCC)C(=O)C1Cc2sc3c(c2C1)C(c1ccccc1Cl)=NCc1nnc(C)n1-3.
What is the InChIKey of 9-(2-chlorophenyl)-3-methyl-N,N-dipropyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxamide?
The InChIKey is SCSIRWUYQVAIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5OS/c1-4-10-30(11-5-2)24(32)16-12-18-20(13-16)33-25-22(18)23(17-8-6-7-9-19(17)26)27-14-21-29-28-15(3)31(21)25/h6-9,16H,4-5,10-14H2,1-3H3.
What are the key properties of 9-(2-chlorophenyl)-3-methyl-N,N-dipropyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxamide?
9-(2-chlorophenyl)-3-methyl-N,N-dipropyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxamide has a molecular weight of 482.05 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-chlorophenyl)-3-methyl-N,N-dipropyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxamide is sourced from PubChem (CID 3081067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).