N-(1,3-benzodioxol-5-yl)-2-[(7-cyclopropyl-13-methyl-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]acetamide

C24H23N5O3S2 — CID 3206502

About N-(1,3-benzodioxol-5-yl)-2-[(7-cyclopropyl-13-methyl-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]acetamide

N-(1,3-benzodioxol-5-yl)-2-[(7-cyclopropyl-13-methyl-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]acetamide (PubChem CID 3206502) has the molecular formula C24H23N5O3S2 and a molecular weight of 493.61 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(7-cyclopropyl-13-methyl-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]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-[(7-cyclopropyl-13-methyl-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]acetamide
• PubChem CID: 3206502
• Molecular Formula: C24H23N5O3S2
• Molecular Weight: 493.61 g/mol
• Exact Mass: 493.12
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[(7-cyclopropyl-13-methyl-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]acetamide
• SMILES: CC1CCc2c(sc3nc(C4CC4)n4c(SCC(=O)Nc5ccc6c(c5)OCO6)nnc4c23)C1
• InChI: InChI=1S/C24H23N5O3S2/c1-12-2-6-15-18(8-12)34-23-20(15)22-27-28-24(29(22)21(26-23)13-3-4-13)33-10-19(30)25-14-5-7-16-17(9-14)32-11-31-16/h5,7,9,12-13H,2-4,6,8,10-11H2,1H3,(H,25,30)
• InChIKey: ORZSIOCLPFHCBP-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 90.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.61
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(7-cyclopropyl-13-methyl-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]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(7-cyclopropyl-13-methyl-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]acetamide (CID 3206502) is N-(1,3-benzodioxol-5-yl)-2-[(7-cyclopropyl-13-methyl-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]acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(7-cyclopropyl-13-methyl-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]acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(7-cyclopropyl-13-methyl-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]acetamide is CC1CCc2c(sc3nc(C4CC4)n4c(SCC(=O)Nc5ccc6c(c5)OCO6)nnc4c23)C1.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(7-cyclopropyl-13-methyl-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]acetamide?

The InChIKey is ORZSIOCLPFHCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3S2/c1-12-2-6-15-18(8-12)34-23-20(15)22-27-28-24(29(22)21(26-23)13-3-4-13)33-10-19(30)25-14-5-7-16-17(9-14)32-11-31-16/h5,7,9,12-13H,2-4,6,8,10-11H2,1H3,(H,25,30).

What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(7-cyclopropyl-13-methyl-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]acetamide?

N-(1,3-benzodioxol-5-yl)-2-[(7-cyclopropyl-13-methyl-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]acetamide has a molecular weight of 493.61 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-2-[(7-cyclopropyl-13-methyl-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]acetamide is sourced from PubChem (CID 3206502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).