13-(4-ethylthiadiazole-5-carbonyl)-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one

C22H23N5O4S — CID 110065748

IUPAC13-(4-ethylthiadiazole-5-carbonyl)-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one
SMILESCCc1nnsc1C(=O)N1CCOc2ccccc2Oc2ncccc2C(=O)N(C)CC1
InChIInChI=1S/C22H23N5O4S/c1-3-16-19(32-25-24-16)22(29)27-12-11-26(2)21(28)15-7-6-10-23-20(15)31-18-9-5-4-8-17(18)30-14-13-27/h4-10H,3,11-14H2,1-2H3
InChIKeyFMSKKTAPENDQAL-UHFFFAOYSA-N
MW453.52 g/mol
LogP2.89
Rot. Bonds2

About 13-(4-ethylthiadiazole-5-carbonyl)-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one

13-(4-ethylthiadiazole-5-carbonyl)-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one (PubChem CID 110065748) has the molecular formula C22H23N5O4S and a molecular weight of 453.52 g/mol. Its IUPAC name is 13-(4-ethylthiadiazole-5-carbonyl)-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one.

Molecular Properties

Compound Name13-(4-ethylthiadiazole-5-carbonyl)-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one
PubChem CID110065748
Molecular FormulaC22H23N5O4S
Molecular Weight453.52 g/mol
Exact Mass453.15
IUPAC Name13-(4-ethylthiadiazole-5-carbonyl)-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one
SMILESCCc1nnsc1C(=O)N1CCOc2ccccc2Oc2ncccc2C(=O)N(C)CC1
InChIInChI=1S/C22H23N5O4S/c1-3-16-19(32-25-24-16)22(29)27-12-11-26(2)21(28)15-7-6-10-23-20(15)31-18-9-5-4-8-17(18)30-14-13-27/h4-10H,3,11-14H2,1-2H3
InChIKeyFMSKKTAPENDQAL-UHFFFAOYSA-N
XLogP2.89
TPSA97.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 13-(4-ethylthiadiazole-5-carbonyl)-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(4-ethylthiadiazole-5-carbonyl)-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one?
The IUPAC name of 13-(4-ethylthiadiazole-5-carbonyl)-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one (CID 110065748) is 13-(4-ethylthiadiazole-5-carbonyl)-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one.
What is the SMILES notation for 13-(4-ethylthiadiazole-5-carbonyl)-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one?
The canonical SMILES for 13-(4-ethylthiadiazole-5-carbonyl)-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one is CCc1nnsc1C(=O)N1CCOc2ccccc2Oc2ncccc2C(=O)N(C)CC1.
What is the InChIKey of 13-(4-ethylthiadiazole-5-carbonyl)-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one?
The InChIKey is FMSKKTAPENDQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4S/c1-3-16-19(32-25-24-16)22(29)27-12-11-26(2)21(28)15-7-6-10-23-20(15)31-18-9-5-4-8-17(18)30-14-13-27/h4-10H,3,11-14H2,1-2H3.
What are the key properties of 13-(4-ethylthiadiazole-5-carbonyl)-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one?
13-(4-ethylthiadiazole-5-carbonyl)-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one has a molecular weight of 453.52 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-ethylthiadiazole-5-carbonyl)-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one is sourced from PubChem (CID 110065748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).