N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]propanamide

C24H34N4O4S — CID 54632736

About N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]propanamide

N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]propanamide (PubChem CID 54632736) has the molecular formula C24H34N4O4S and a molecular weight of 474.63 g/mol. Its IUPAC name is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]propanamide.

Molecular Properties

• Compound Name: N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]propanamide
• PubChem CID: 54632736
• Molecular Formula: C24H34N4O4S
• Molecular Weight: 474.63 g/mol
• Exact Mass: 474.23
• IUPAC Name: N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]propanamide
• SMILES: CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1nccs1)C[C@H](C)[C@@H](OC)CN(C)C2=O
• InChI: InChI=1S/C24H34N4O4S/c1-6-22(29)26-18-7-8-19-20(11-18)32-15-17(3)28(14-23-25-9-10-33-23)12-16(2)21(31-5)13-27(4)24(19)30/h7-11,16-17,21H,6,12-15H2,1-5H3,(H,26,29)/t16-,17-,21-/m0/s1
• InChIKey: AIGQWRJTRGZNLS-FIKGOQFSSA-N
• XLogP: 3.50
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.63
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]propanamide?

The IUPAC name of N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]propanamide (CID 54632736) is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]propanamide.

What is the SMILES notation for N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]propanamide?

The canonical SMILES for N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]propanamide is CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1nccs1)C[C@H](C)[C@@H](OC)CN(C)C2=O.

What is the InChIKey of N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]propanamide?

The InChIKey is AIGQWRJTRGZNLS-FIKGOQFSSA-N. The full InChI is InChI=1S/C24H34N4O4S/c1-6-22(29)26-18-7-8-19-20(11-18)32-15-17(3)28(14-23-25-9-10-33-23)12-16(2)21(31-5)13-27(4)24(19)30/h7-11,16-17,21H,6,12-15H2,1-5H3,(H,26,29)/t16-,17-,21-/m0/s1.

What are the key properties of N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]propanamide?

N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]propanamide has a molecular weight of 474.63 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]propanamide is sourced from PubChem (CID 54632736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).