N-(furan-2-ylmethyl)-2-(5,5,13-trimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)acetamide

C22H22N4O4S — CID 663733

IUPACN-(furan-2-ylmethyl)-2-(5,5,13-trimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)acetamide
SMILESCc1nc2c(sc3nc4c(cc32)COC(C)(C)C4)c(=O)n1CC(=O)NCc1ccco1
InChIInChI=1S/C22H22N4O4S/c1-12-24-18-15-7-13-11-30-22(2,3)8-16(13)25-20(15)31-19(18)21(28)26(12)10-17(27)23-9-14-5-4-6-29-14/h4-7H,8-11H2,1-3H3,(H,23,27)
InChIKeyWEFPHWQPDUBGEB-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.08
Rot. Bonds4

About N-(furan-2-ylmethyl)-2-(5,5,13-trimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)acetamide

N-(furan-2-ylmethyl)-2-(5,5,13-trimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)acetamide (PubChem CID 663733) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-(5,5,13-trimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-(5,5,13-trimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)acetamide
PubChem CID663733
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC NameN-(furan-2-ylmethyl)-2-(5,5,13-trimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)acetamide
SMILESCc1nc2c(sc3nc4c(cc32)COC(C)(C)C4)c(=O)n1CC(=O)NCc1ccco1
InChIInChI=1S/C22H22N4O4S/c1-12-24-18-15-7-13-11-30-22(2,3)8-16(13)25-20(15)31-19(18)21(28)26(12)10-17(27)23-9-14-5-4-6-29-14/h4-7H,8-11H2,1-3H3,(H,23,27)
InChIKeyWEFPHWQPDUBGEB-UHFFFAOYSA-N
XLogP3.08
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-(5,5,13-trimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)acetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-(5,5,13-trimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)acetamide (CID 663733) is N-(furan-2-ylmethyl)-2-(5,5,13-trimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)acetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-(5,5,13-trimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)acetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-(5,5,13-trimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)acetamide is Cc1nc2c(sc3nc4c(cc32)COC(C)(C)C4)c(=O)n1CC(=O)NCc1ccco1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-(5,5,13-trimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)acetamide?
The InChIKey is WEFPHWQPDUBGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-12-24-18-15-7-13-11-30-22(2,3)8-16(13)25-20(15)31-19(18)21(28)26(12)10-17(27)23-9-14-5-4-6-29-14/h4-7H,8-11H2,1-3H3,(H,23,27).
What are the key properties of N-(furan-2-ylmethyl)-2-(5,5,13-trimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)acetamide?
N-(furan-2-ylmethyl)-2-(5,5,13-trimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)acetamide has a molecular weight of 438.51 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-(5,5,13-trimethyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)acetamide is sourced from PubChem (CID 663733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).