2-[(7-amino-13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3,5,7,9-pentaen-5-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide

C21H23N5O3S — CID 5133312

IUPAC2-[(7-amino-13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3,5,7,9-pentaen-5-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc(N)c3cc4c(nc3n2)CC(C)(C)OC4)cc1
InChIInChI=1S/C21H23N5O3S/c1-21(2)9-16-12(10-29-21)8-15-18(22)25-20(26-19(15)24-16)30-11-17(27)23-13-4-6-14(28-3)7-5-13/h4-8H,9-11H2,1-3H3,(H,23,27)(H2,22,24,25,26)
InChIKeyUSDAWEOPHKDCTQ-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.20
Rot. Bonds5

About 2-[(7-amino-13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3,5,7,9-pentaen-5-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide

2-[(7-amino-13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3,5,7,9-pentaen-5-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 5133312) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is 2-[(7-amino-13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3,5,7,9-pentaen-5-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(7-amino-13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3,5,7,9-pentaen-5-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
PubChem CID5133312
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name2-[(7-amino-13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3,5,7,9-pentaen-5-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc(N)c3cc4c(nc3n2)CC(C)(C)OC4)cc1
InChIInChI=1S/C21H23N5O3S/c1-21(2)9-16-12(10-29-21)8-15-18(22)25-20(26-19(15)24-16)30-11-17(27)23-13-4-6-14(28-3)7-5-13/h4-8H,9-11H2,1-3H3,(H,23,27)(H2,22,24,25,26)
InChIKeyUSDAWEOPHKDCTQ-UHFFFAOYSA-N
XLogP3.20
TPSA112.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(7-amino-13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3,5,7,9-pentaen-5-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-amino-13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3,5,7,9-pentaen-5-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[(7-amino-13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3,5,7,9-pentaen-5-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 5133312) is 2-[(7-amino-13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3,5,7,9-pentaen-5-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(7-amino-13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3,5,7,9-pentaen-5-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(7-amino-13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3,5,7,9-pentaen-5-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nc(N)c3cc4c(nc3n2)CC(C)(C)OC4)cc1.
What is the InChIKey of 2-[(7-amino-13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3,5,7,9-pentaen-5-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is USDAWEOPHKDCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-21(2)9-16-12(10-29-21)8-15-18(22)25-20(26-19(15)24-16)30-11-17(27)23-13-4-6-14(28-3)7-5-13/h4-8H,9-11H2,1-3H3,(H,23,27)(H2,22,24,25,26).
What are the key properties of 2-[(7-amino-13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3,5,7,9-pentaen-5-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?
2-[(7-amino-13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3,5,7,9-pentaen-5-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 425.51 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-amino-13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3,5,7,9-pentaen-5-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 5133312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).