2-[(7-cyclopropyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

C23H24N6OS3 — CID 3206463

About 2-[(7-cyclopropyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

2-[(7-cyclopropyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 3206463) has the molecular formula C23H24N6OS3 and a molecular weight of 496.69 g/mol. Its IUPAC name is 2-[(7-cyclopropyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(7-cyclopropyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 3206463
• Molecular Formula: C23H24N6OS3
• Molecular Weight: 496.69 g/mol
• Exact Mass: 496.12
• IUPAC Name: 2-[(7-cyclopropyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
• SMILES: O=C(CSc1nnc2c3c4c(sc3nc(C3CC3)n12)CCCC4)Nc1nc2c(s1)CCCC2
• InChI: InChI=1S/C23H24N6OS3/c30-17(25-22-24-14-6-2-4-8-16(14)33-22)11-31-23-28-27-20-18-13-5-1-3-7-15(13)32-21(18)26-19(29(20)23)12-9-10-12/h12H,1-11H2,(H,24,25,30)
• InChIKey: DZPLOXKHUSJJAT-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 85.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.69
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(7-cyclopropyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of 2-[(7-cyclopropyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (CID 3206463) is 2-[(7-cyclopropyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.

What is the SMILES notation for 2-[(7-cyclopropyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?

The canonical SMILES for 2-[(7-cyclopropyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is O=C(CSc1nnc2c3c4c(sc3nc(C3CC3)n12)CCCC4)Nc1nc2c(s1)CCCC2.

What is the InChIKey of 2-[(7-cyclopropyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?

The InChIKey is DZPLOXKHUSJJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6OS3/c30-17(25-22-24-14-6-2-4-8-16(14)33-22)11-31-23-28-27-20-18-13-5-1-3-7-15(13)32-21(18)26-19(29(20)23)12-9-10-12/h12H,1-11H2,(H,24,25,30).

What are the key properties of 2-[(7-cyclopropyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?

2-[(7-cyclopropyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 496.69 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7-cyclopropyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 3206463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).