3-methyl-15-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-11-oxa-3,15-diazatricyclo[15.3.1.05,10]henicosa-1(21),5,7,9,17,19-hexaen-4-one

C30H29N3O3S — CID 133067066

IUPAC3-methyl-15-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-11-oxa-3,15-diazatricyclo[15.3.1.05,10]henicosa-1(21),5,7,9,17,19-hexaen-4-one
SMILESCc1nc(C(=O)N2CCCOc3ccccc3C(=O)N(C)Cc3cccc(c3)C2)c(-c2ccccc2)s1
InChIInChI=1S/C30H29N3O3S/c1-21-31-27(28(37-21)24-12-4-3-5-13-24)30(35)33-16-9-17-36-26-15-7-6-14-25(26)29(34)32(2)19-22-10-8-11-23(18-22)20-33/h3-8,10-15,18H,9,16-17,19-20H2,1-2H3
InChIKeyWPTIWMFQFZYMQU-UHFFFAOYSA-N
MW511.65 g/mol
LogP5.82
Rot. Bonds2

About 3-methyl-15-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-11-oxa-3,15-diazatricyclo[15.3.1.05,10]henicosa-1(21),5,7,9,17,19-hexaen-4-one

3-methyl-15-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-11-oxa-3,15-diazatricyclo[15.3.1.05,10]henicosa-1(21),5,7,9,17,19-hexaen-4-one (PubChem CID 133067066) has the molecular formula C30H29N3O3S and a molecular weight of 511.65 g/mol. Its IUPAC name is 3-methyl-15-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-11-oxa-3,15-diazatricyclo[15.3.1.05,10]henicosa-1(21),5,7,9,17,19-hexaen-4-one.

Molecular Properties

Compound Name3-methyl-15-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-11-oxa-3,15-diazatricyclo[15.3.1.05,10]henicosa-1(21),5,7,9,17,19-hexaen-4-one
PubChem CID133067066
Molecular FormulaC30H29N3O3S
Molecular Weight511.65 g/mol
Exact Mass511.19
IUPAC Name3-methyl-15-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-11-oxa-3,15-diazatricyclo[15.3.1.05,10]henicosa-1(21),5,7,9,17,19-hexaen-4-one
SMILESCc1nc(C(=O)N2CCCOc3ccccc3C(=O)N(C)Cc3cccc(c3)C2)c(-c2ccccc2)s1
InChIInChI=1S/C30H29N3O3S/c1-21-31-27(28(37-21)24-12-4-3-5-13-24)30(35)33-16-9-17-36-26-15-7-6-14-25(26)29(34)32(2)19-22-10-8-11-23(18-22)20-33/h3-8,10-15,18H,9,16-17,19-20H2,1-2H3
InChIKeyWPTIWMFQFZYMQU-UHFFFAOYSA-N
XLogP5.82
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.65
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-15-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-11-oxa-3,15-diazatricyclo[15.3.1.05,10]henicosa-1(21),5,7,9,17,19-hexaen-4-one?
The IUPAC name of 3-methyl-15-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-11-oxa-3,15-diazatricyclo[15.3.1.05,10]henicosa-1(21),5,7,9,17,19-hexaen-4-one (CID 133067066) is 3-methyl-15-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-11-oxa-3,15-diazatricyclo[15.3.1.05,10]henicosa-1(21),5,7,9,17,19-hexaen-4-one.
What is the SMILES notation for 3-methyl-15-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-11-oxa-3,15-diazatricyclo[15.3.1.05,10]henicosa-1(21),5,7,9,17,19-hexaen-4-one?
The canonical SMILES for 3-methyl-15-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-11-oxa-3,15-diazatricyclo[15.3.1.05,10]henicosa-1(21),5,7,9,17,19-hexaen-4-one is Cc1nc(C(=O)N2CCCOc3ccccc3C(=O)N(C)Cc3cccc(c3)C2)c(-c2ccccc2)s1.
What is the InChIKey of 3-methyl-15-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-11-oxa-3,15-diazatricyclo[15.3.1.05,10]henicosa-1(21),5,7,9,17,19-hexaen-4-one?
The InChIKey is WPTIWMFQFZYMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O3S/c1-21-31-27(28(37-21)24-12-4-3-5-13-24)30(35)33-16-9-17-36-26-15-7-6-14-25(26)29(34)32(2)19-22-10-8-11-23(18-22)20-33/h3-8,10-15,18H,9,16-17,19-20H2,1-2H3.
What are the key properties of 3-methyl-15-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-11-oxa-3,15-diazatricyclo[15.3.1.05,10]henicosa-1(21),5,7,9,17,19-hexaen-4-one?
3-methyl-15-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-11-oxa-3,15-diazatricyclo[15.3.1.05,10]henicosa-1(21),5,7,9,17,19-hexaen-4-one has a molecular weight of 511.65 g/mol, XLogP of 5.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-15-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-11-oxa-3,15-diazatricyclo[15.3.1.05,10]henicosa-1(21),5,7,9,17,19-hexaen-4-one is sourced from PubChem (CID 133067066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).