14-(furan-2-ylmethyl)-5,5-dimethyl-13-propyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one

C22H23N3O3S — CID 1249221

IUPAC14-(furan-2-ylmethyl)-5,5-dimethyl-13-propyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
SMILESCCCc1nc2c(sc3nc4c(cc32)COC(C)(C)C4)c(=O)n1Cc1ccco1
InChIInChI=1S/C22H23N3O3S/c1-4-6-17-24-18-15-9-13-12-28-22(2,3)10-16(13)23-20(15)29-19(18)21(26)25(17)11-14-7-5-8-27-14/h5,7-9H,4,6,10-12H2,1-3H3
InChIKeyXCQKFTQTKIEUQP-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.45
Rot. Bonds4

About 14-(furan-2-ylmethyl)-5,5-dimethyl-13-propyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one

14-(furan-2-ylmethyl)-5,5-dimethyl-13-propyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one (PubChem CID 1249221) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 14-(furan-2-ylmethyl)-5,5-dimethyl-13-propyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one.

Molecular Properties

Compound Name14-(furan-2-ylmethyl)-5,5-dimethyl-13-propyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
PubChem CID1249221
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name14-(furan-2-ylmethyl)-5,5-dimethyl-13-propyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
SMILESCCCc1nc2c(sc3nc4c(cc32)COC(C)(C)C4)c(=O)n1Cc1ccco1
InChIInChI=1S/C22H23N3O3S/c1-4-6-17-24-18-15-9-13-12-28-22(2,3)10-16(13)23-20(15)29-19(18)21(26)25(17)11-14-7-5-8-27-14/h5,7-9H,4,6,10-12H2,1-3H3
InChIKeyXCQKFTQTKIEUQP-UHFFFAOYSA-N
XLogP4.45
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 14-(furan-2-ylmethyl)-5,5-dimethyl-13-propyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Amino-N-(2-furanylmethyl)-4,6-dimethylthieno(2,3-b)pyridine-2-carboxamide
CID 734374
3-Amino-6-ethoxythiopheno[2,3-b]quinolin-2-yl morpholin-4-yl ketone
CID 1164074
2-Allyl-3,8,8-trimethyl-8,9-dihydro-2H,6H-7-oxa-11-thia-2,4,10-triaza-benzo[b]fluoren-1-one
CID 753338
1-[3-Amino-6-(furan-2-yl)thieno[2,3-b]pyridin-2-yl]ethanone
CID 930267
7H-9-Thia-1,5,6,7-tetraazafluoren-8-one, 7-furan-2-ylmethyl-4-methoxymethyl-2-methyl-
CID 714434
N-(furan-2-ylmethyl)-4,4-dimethyl-8-propan-2-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
CID 664720
2-ethyl-3-(2-furylmethyl)-8,8-dimethyl-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-one
CID 1416241
Furan-2-ylmethyl-(5-isobutyl-2,2-dimethyl-1,4-dihydro-2H-3-oxa-7-thia-6,9,11-triaza-benzo[c]fluoren-8-yl)-amine
CID 1854978
3-amino-N-(furan-2-ylmethyl)-7-methoxythieno[2,3-b]quinoline-2-carboxamide
CID 648100
1-amino-N-(furan-2-ylmethyl)-5-(morpholin-4-yl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide
CID 661594
ethyl 1-amino-5-(furan-2-yl)-8,8-dimethyl-8,9-dihydro-6H-pyrano[4,3-d]thieno[2,3-b]pyridine-2-carboxylate
CID 663620
N-(furan-2-ylmethyl)-2-(5,5,13-trimethyl-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 663733

Frequently Asked Questions

What is the IUPAC name of 14-(furan-2-ylmethyl)-5,5-dimethyl-13-propyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one?
The IUPAC name of 14-(furan-2-ylmethyl)-5,5-dimethyl-13-propyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one (CID 1249221) is 14-(furan-2-ylmethyl)-5,5-dimethyl-13-propyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one.
What is the SMILES notation for 14-(furan-2-ylmethyl)-5,5-dimethyl-13-propyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one?
The canonical SMILES for 14-(furan-2-ylmethyl)-5,5-dimethyl-13-propyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one is CCCc1nc2c(sc3nc4c(cc32)COC(C)(C)C4)c(=O)n1Cc1ccco1.
What is the InChIKey of 14-(furan-2-ylmethyl)-5,5-dimethyl-13-propyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one?
The InChIKey is XCQKFTQTKIEUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-4-6-17-24-18-15-9-13-12-28-22(2,3)10-16(13)23-20(15)29-19(18)21(26)25(17)11-14-7-5-8-27-14/h5,7-9H,4,6,10-12H2,1-3H3.
What are the key properties of 14-(furan-2-ylmethyl)-5,5-dimethyl-13-propyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one?
14-(furan-2-ylmethyl)-5,5-dimethyl-13-propyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one has a molecular weight of 409.51 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(furan-2-ylmethyl)-5,5-dimethyl-13-propyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one is sourced from PubChem (CID 1249221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).