4-[[14-methyl-13,15-dioxo-5-[2-(prop-2-enoylamino)ethoxy]-16-thia-9,12,14-triazatetracyclo[10.4.1.02,10.03,8]heptadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N-(oxan-2-yloxy)benzamide

C32H35N5O7S — CID 145012289

IUPAC4-[[14-methyl-13,15-dioxo-5-[2-(prop-2-enoylamino)ethoxy]-16-thia-9,12,14-triazatetracyclo[10.4.1.02,10.03,8]heptadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N-(oxan-2-yloxy)benzamide
SMILESC=CC(=O)NCCOc1ccc2c(c1)c1c(n2Cc2ccc(C(=O)NOC3CCCCO3)cc2)CN2CC1SC(=O)N(C)C2=O
InChIInChI=1S/C32H35N5O7S/c1-3-27(38)33-13-15-42-22-11-12-24-23(16-22)29-25(18-36-19-26(29)45-32(41)35(2)31(36)40)37(24)17-20-7-9-21(10-8-20)30(39)34-44-28-6-4-5-14-43-28/h3,7-12,16,26,28H,1,4-6,13-15,17-19H2,2H3,(H,33,38)(H,34,39)
InChIKeyGEUXSZFOVURCQA-UHFFFAOYSA-N
MW633.73 g/mol
LogP4.33
Rot. Bonds10

About 4-[[14-methyl-13,15-dioxo-5-[2-(prop-2-enoylamino)ethoxy]-16-thia-9,12,14-triazatetracyclo[10.4.1.02,10.03,8]heptadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N-(oxan-2-yloxy)benzamide

4-[[14-methyl-13,15-dioxo-5-[2-(prop-2-enoylamino)ethoxy]-16-thia-9,12,14-triazatetracyclo[10.4.1.02,10.03,8]heptadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N-(oxan-2-yloxy)benzamide (PubChem CID 145012289) has the molecular formula C32H35N5O7S and a molecular weight of 633.73 g/mol. Its IUPAC name is 4-[[14-methyl-13,15-dioxo-5-[2-(prop-2-enoylamino)ethoxy]-16-thia-9,12,14-triazatetracyclo[10.4.1.02,10.03,8]heptadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N-(oxan-2-yloxy)benzamide.

Molecular Properties

Compound Name4-[[14-methyl-13,15-dioxo-5-[2-(prop-2-enoylamino)ethoxy]-16-thia-9,12,14-triazatetracyclo[10.4.1.02,10.03,8]heptadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N-(oxan-2-yloxy)benzamide
PubChem CID145012289
Molecular FormulaC32H35N5O7S
Molecular Weight633.73 g/mol
Exact Mass633.23
IUPAC Name4-[[14-methyl-13,15-dioxo-5-[2-(prop-2-enoylamino)ethoxy]-16-thia-9,12,14-triazatetracyclo[10.4.1.02,10.03,8]heptadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N-(oxan-2-yloxy)benzamide
SMILESC=CC(=O)NCCOc1ccc2c(c1)c1c(n2Cc2ccc(C(=O)NOC3CCCCO3)cc2)CN2CC1SC(=O)N(C)C2=O
InChIInChI=1S/C32H35N5O7S/c1-3-27(38)33-13-15-42-22-11-12-24-23(16-22)29-25(18-36-19-26(29)45-32(41)35(2)31(36)40)37(24)17-20-7-9-21(10-8-20)30(39)34-44-28-6-4-5-14-43-28/h3,7-12,16,26,28H,1,4-6,13-15,17-19H2,2H3,(H,33,38)(H,34,39)
InChIKeyGEUXSZFOVURCQA-UHFFFAOYSA-N
XLogP4.33
TPSA131.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.73
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[14-methyl-13,15-dioxo-5-[2-(prop-2-enoylamino)ethoxy]-16-thia-9,12,14-triazatetracyclo[10.4.1.02,10.03,8]heptadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N-(oxan-2-yloxy)benzamide?
The IUPAC name of 4-[[14-methyl-13,15-dioxo-5-[2-(prop-2-enoylamino)ethoxy]-16-thia-9,12,14-triazatetracyclo[10.4.1.02,10.03,8]heptadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N-(oxan-2-yloxy)benzamide (CID 145012289) is 4-[[14-methyl-13,15-dioxo-5-[2-(prop-2-enoylamino)ethoxy]-16-thia-9,12,14-triazatetracyclo[10.4.1.02,10.03,8]heptadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N-(oxan-2-yloxy)benzamide.
What is the SMILES notation for 4-[[14-methyl-13,15-dioxo-5-[2-(prop-2-enoylamino)ethoxy]-16-thia-9,12,14-triazatetracyclo[10.4.1.02,10.03,8]heptadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N-(oxan-2-yloxy)benzamide?
The canonical SMILES for 4-[[14-methyl-13,15-dioxo-5-[2-(prop-2-enoylamino)ethoxy]-16-thia-9,12,14-triazatetracyclo[10.4.1.02,10.03,8]heptadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N-(oxan-2-yloxy)benzamide is C=CC(=O)NCCOc1ccc2c(c1)c1c(n2Cc2ccc(C(=O)NOC3CCCCO3)cc2)CN2CC1SC(=O)N(C)C2=O.
What is the InChIKey of 4-[[14-methyl-13,15-dioxo-5-[2-(prop-2-enoylamino)ethoxy]-16-thia-9,12,14-triazatetracyclo[10.4.1.02,10.03,8]heptadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N-(oxan-2-yloxy)benzamide?
The InChIKey is GEUXSZFOVURCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O7S/c1-3-27(38)33-13-15-42-22-11-12-24-23(16-22)29-25(18-36-19-26(29)45-32(41)35(2)31(36)40)37(24)17-20-7-9-21(10-8-20)30(39)34-44-28-6-4-5-14-43-28/h3,7-12,16,26,28H,1,4-6,13-15,17-19H2,2H3,(H,33,38)(H,34,39).
What are the key properties of 4-[[14-methyl-13,15-dioxo-5-[2-(prop-2-enoylamino)ethoxy]-16-thia-9,12,14-triazatetracyclo[10.4.1.02,10.03,8]heptadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N-(oxan-2-yloxy)benzamide?
4-[[14-methyl-13,15-dioxo-5-[2-(prop-2-enoylamino)ethoxy]-16-thia-9,12,14-triazatetracyclo[10.4.1.02,10.03,8]heptadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N-(oxan-2-yloxy)benzamide has a molecular weight of 633.73 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[14-methyl-13,15-dioxo-5-[2-(prop-2-enoylamino)ethoxy]-16-thia-9,12,14-triazatetracyclo[10.4.1.02,10.03,8]heptadeca-2(10),3(8),4,6-tetraen-9-yl]methyl]-N-(oxan-2-yloxy)benzamide is sourced from PubChem (CID 145012289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).