14-[2-(dimethylamino)ethyl]-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

C21H28N4O2S — CID 3589436

IUPAC14-[2-(dimethylamino)ethyl]-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)n1CCN(C)C
InChIInChI=1S/C21H28N4O2S/c1-6-7-16-23-17-14-10-13-12-27-21(2,3)11-15(13)22-19(14)28-18(17)20(26)25(16)9-8-24(4)5/h10H,6-9,11-12H2,1-5H3
InChIKeyLJFIYBOGEPNKBE-UHFFFAOYSA-N
MW400.55 g/mol
LogP3.37
Rot. Bonds5

About 14-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-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 3589436) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is 14-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-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 CID3589436
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name14-[2-(dimethylamino)ethyl]-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)n1CCN(C)C
InChIInChI=1S/C21H28N4O2S/c1-6-7-16-23-17-14-10-13-12-27-21(2,3)11-15(13)22-19(14)28-18(17)20(26)25(16)9-8-24(4)5/h10H,6-9,11-12H2,1-5H3
InChIKeyLJFIYBOGEPNKBE-UHFFFAOYSA-N
XLogP3.37
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 14-[2-(dimethylamino)ethyl]-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

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Related Compounds

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CID 1097656
9-Amino-5-isopropyl-2,2-dimethyl-1,4-dihydro-2H,9H-3-oxa-7-thia-6,9,11-triaza-benzo[c]fluoren-8-one
CID 931282
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
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CID 917057
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CID 1395543
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CID 707716
3-amino-N-(2-hydroxyethyl)-7,7-dimethyl-7,8-dihydro-5H-pyrano[4,3-b]thieno[3,2-e]pyridine-2-carboxamide
CID 3149183
ethyl 3-amino-7,7-dimethyl-7,8-dihydro-5H-pyrano[4,3-b]thieno[3,2-e]pyridine-2-carboxylate
CID 712868
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
1-amino-8,8-dimethyl-5-morpholino-N-phenyl-8,9-dihydro-6H-pyrano[4,3-d]thieno[2,3-b]pyridine-2-carboxamide
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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-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-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 3589436) is 14-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-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)n1CCN(C)C.
What is the InChIKey of 14-[2-(dimethylamino)ethyl]-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 LJFIYBOGEPNKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-6-7-16-23-17-14-10-13-12-27-21(2,3)11-15(13)22-19(14)28-18(17)20(26)25(16)9-8-24(4)5/h10H,6-9,11-12H2,1-5H3.
What are the key properties of 14-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-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 400.55 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[2-(dimethylamino)ethyl]-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 3589436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).