N-benzhydryl-2-(5,5-dimethyl-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

C29H26N4O3S — CID 4243407

IUPACN-benzhydryl-2-(5,5-dimethyl-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
SMILESCC1(C)Cc2nc3sc4c(=O)n(CC(=O)NC(c5ccccc5)c5ccccc5)cnc4c3cc2CO1
InChIInChI=1S/C29H26N4O3S/c1-29(2)14-22-20(16-36-29)13-21-25-26(37-27(21)31-22)28(35)33(17-30-25)15-23(34)32-24(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-13,17,24H,14-16H2,1-2H3,(H,32,34)
InChIKeyXRZMVSYUKNSXCP-UHFFFAOYSA-N
MW510.62 g/mol
LogP4.76
Rot. Bonds5

About N-benzhydryl-2-(5,5-dimethyl-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-benzhydryl-2-(5,5-dimethyl-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 4243407) has the molecular formula C29H26N4O3S and a molecular weight of 510.62 g/mol. Its IUPAC name is N-benzhydryl-2-(5,5-dimethyl-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-benzhydryl-2-(5,5-dimethyl-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 CID4243407
Molecular FormulaC29H26N4O3S
Molecular Weight510.62 g/mol
Exact Mass510.17
IUPAC NameN-benzhydryl-2-(5,5-dimethyl-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
SMILESCC1(C)Cc2nc3sc4c(=O)n(CC(=O)NC(c5ccccc5)c5ccccc5)cnc4c3cc2CO1
InChIInChI=1S/C29H26N4O3S/c1-29(2)14-22-20(16-36-29)13-21-25-26(37-27(21)31-22)28(35)33(17-30-25)15-23(34)32-24(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-13,17,24H,14-16H2,1-2H3,(H,32,34)
InChIKeyXRZMVSYUKNSXCP-UHFFFAOYSA-N
XLogP4.76
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-benzhydryl-2-(5,5-dimethyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-(5,5-dimethyl-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-benzhydryl-2-(5,5-dimethyl-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 4243407) is N-benzhydryl-2-(5,5-dimethyl-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-benzhydryl-2-(5,5-dimethyl-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-benzhydryl-2-(5,5-dimethyl-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 CC1(C)Cc2nc3sc4c(=O)n(CC(=O)NC(c5ccccc5)c5ccccc5)cnc4c3cc2CO1.
What is the InChIKey of N-benzhydryl-2-(5,5-dimethyl-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 XRZMVSYUKNSXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O3S/c1-29(2)14-22-20(16-36-29)13-21-25-26(37-27(21)31-22)28(35)33(17-30-25)15-23(34)32-24(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-13,17,24H,14-16H2,1-2H3,(H,32,34).
What are the key properties of N-benzhydryl-2-(5,5-dimethyl-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-benzhydryl-2-(5,5-dimethyl-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 510.62 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-(5,5-dimethyl-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 4243407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).