2-[(14,14-dimethyl-7-propan-2-ylsulfanyl-13-oxa-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-(1,3-thiazol-2-yl)acetamide

C20H22N6O2S4 — CID 3639804

About 2-[(14,14-dimethyl-7-propan-2-ylsulfanyl-13-oxa-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-(1,3-thiazol-2-yl)acetamide

2-[(14,14-dimethyl-7-propan-2-ylsulfanyl-13-oxa-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-(1,3-thiazol-2-yl)acetamide (PubChem CID 3639804) has the molecular formula C20H22N6O2S4 and a molecular weight of 506.70 g/mol. Its IUPAC name is 2-[(14,14-dimethyl-7-propan-2-ylsulfanyl-13-oxa-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-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(14,14-dimethyl-7-propan-2-ylsulfanyl-13-oxa-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-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 3639804
• Molecular Formula: C20H22N6O2S4
• Molecular Weight: 506.70 g/mol
• Exact Mass: 506.07
• IUPAC Name: 2-[(14,14-dimethyl-7-propan-2-ylsulfanyl-13-oxa-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-(1,3-thiazol-2-yl)acetamide
• SMILES: CC(C)Sc1nc2sc3c(c2c2nnc(SCC(=O)Nc4nccs4)n12)CC(C)(C)OC3
• InChI: InChI=1S/C20H22N6O2S4/c1-10(2)31-18-23-16-14(11-7-20(3,4)28-8-12(11)32-16)15-24-25-19(26(15)18)30-9-13(27)22-17-21-5-6-29-17/h5-6,10H,7-9H2,1-4H3,(H,21,22,27)
• InChIKey: TUIVKWZWPSQZBO-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 94.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.70
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[(14,14-dimethyl-7-propan-2-ylsulfanyl-13-oxa-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-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-[(14,14-dimethyl-7-propan-2-ylsulfanyl-13-oxa-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-(1,3-thiazol-2-yl)acetamide (CID 3639804) is 2-[(14,14-dimethyl-7-propan-2-ylsulfanyl-13-oxa-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-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for 2-[(14,14-dimethyl-7-propan-2-ylsulfanyl-13-oxa-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-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-[(14,14-dimethyl-7-propan-2-ylsulfanyl-13-oxa-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-(1,3-thiazol-2-yl)acetamide is CC(C)Sc1nc2sc3c(c2c2nnc(SCC(=O)Nc4nccs4)n12)CC(C)(C)OC3.

What is the InChIKey of 2-[(14,14-dimethyl-7-propan-2-ylsulfanyl-13-oxa-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-(1,3-thiazol-2-yl)acetamide?

The InChIKey is TUIVKWZWPSQZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2S4/c1-10(2)31-18-23-16-14(11-7-20(3,4)28-8-12(11)32-16)15-24-25-19(26(15)18)30-9-13(27)22-17-21-5-6-29-17/h5-6,10H,7-9H2,1-4H3,(H,21,22,27).

What are the key properties of 2-[(14,14-dimethyl-7-propan-2-ylsulfanyl-13-oxa-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-(1,3-thiazol-2-yl)acetamide?

2-[(14,14-dimethyl-7-propan-2-ylsulfanyl-13-oxa-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-(1,3-thiazol-2-yl)acetamide has a molecular weight of 506.70 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(14,14-dimethyl-7-propan-2-ylsulfanyl-13-oxa-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-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 3639804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).