15-methyl-N-[4-[3-(1,3,4-thiadiazol-2-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide

C30H23N5O2S2 — CID 23596103

About 15-methyl-N-[4-[3-(1,3,4-thiadiazol-2-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide

15-methyl-N-[4-[3-(1,3,4-thiadiazol-2-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide (PubChem CID 23596103) has the molecular formula C30H23N5O2S2 and a molecular weight of 549.68 g/mol. Its IUPAC name is 15-methyl-N-[4-[3-(1,3,4-thiadiazol-2-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide.

Molecular Properties

• Compound Name: 15-methyl-N-[4-[3-(1,3,4-thiadiazol-2-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
• PubChem CID: 23596103
• Molecular Formula: C30H23N5O2S2
• Molecular Weight: 549.68 g/mol
• Exact Mass: 549.13
• IUPAC Name: 15-methyl-N-[4-[3-(1,3,4-thiadiazol-2-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
• SMILES: CC1(C(=O)Nc2nc(-c3cccc(C(=O)Nc4nncs4)c3)cs2)CC2c3ccccc3C1c1ccccc12
• InChI: InChI=1S/C30H23N5O2S2/c1-30(14-23-19-9-2-4-11-21(19)25(30)22-12-5-3-10-20(22)23)27(37)34-28-32-24(15-38-28)17-7-6-8-18(13-17)26(36)33-29-35-31-16-39-29/h2-13,15-16,23,25H,14H2,1H3,(H,32,34,37)(H,33,35,36)
• InChIKey: XKAGXLXTFWMQGF-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 96.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.68
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 15-methyl-N-[4-[3-(1,3,4-thiadiazol-2-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?

The IUPAC name of 15-methyl-N-[4-[3-(1,3,4-thiadiazol-2-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide (CID 23596103) is 15-methyl-N-[4-[3-(1,3,4-thiadiazol-2-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide.

What is the SMILES notation for 15-methyl-N-[4-[3-(1,3,4-thiadiazol-2-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?

The canonical SMILES for 15-methyl-N-[4-[3-(1,3,4-thiadiazol-2-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide is CC1(C(=O)Nc2nc(-c3cccc(C(=O)Nc4nncs4)c3)cs2)CC2c3ccccc3C1c1ccccc12.

What is the InChIKey of 15-methyl-N-[4-[3-(1,3,4-thiadiazol-2-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?

The InChIKey is XKAGXLXTFWMQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N5O2S2/c1-30(14-23-19-9-2-4-11-21(19)25(30)22-12-5-3-10-20(22)23)27(37)34-28-32-24(15-38-28)17-7-6-8-18(13-17)26(36)33-29-35-31-16-39-29/h2-13,15-16,23,25H,14H2,1H3,(H,32,34,37)(H,33,35,36).

What are the key properties of 15-methyl-N-[4-[3-(1,3,4-thiadiazol-2-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?

15-methyl-N-[4-[3-(1,3,4-thiadiazol-2-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide has a molecular weight of 549.68 g/mol, XLogP of 6.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 15-methyl-N-[4-[3-(1,3,4-thiadiazol-2-ylcarbamoyl)phenyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide is sourced from PubChem (CID 23596103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).