14-(2-hydroxyethyl)-8-piperidin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one

C19H23N5O2S — CID 39047776

IUPAC14-(2-hydroxyethyl)-8-piperidin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
SMILESO=c1c2sc3nc(N4CCCCC4)c4c(c3c2nnn1CCO)CCCC4
InChIInChI=1S/C19H23N5O2S/c25-11-10-24-19(26)16-15(21-22-24)14-12-6-2-3-7-13(12)17(20-18(14)27-16)23-8-4-1-5-9-23/h25H,1-11H2
InChIKeyBDZNIXBATRADQU-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.26
Rot. Bonds3

About 14-(2-hydroxyethyl)-8-piperidin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one

14-(2-hydroxyethyl)-8-piperidin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one (PubChem CID 39047776) has the molecular formula C19H23N5O2S and a molecular weight of 385.49 g/mol. Its IUPAC name is 14-(2-hydroxyethyl)-8-piperidin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one.

Molecular Properties

Compound Name14-(2-hydroxyethyl)-8-piperidin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
PubChem CID39047776
Molecular FormulaC19H23N5O2S
Molecular Weight385.49 g/mol
Exact Mass385.16
IUPAC Name14-(2-hydroxyethyl)-8-piperidin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
SMILESO=c1c2sc3nc(N4CCCCC4)c4c(c3c2nnn1CCO)CCCC4
InChIInChI=1S/C19H23N5O2S/c25-11-10-24-19(26)16-15(21-22-24)14-12-6-2-3-7-13(12)17(20-18(14)27-16)23-8-4-1-5-9-23/h25H,1-11H2
InChIKeyBDZNIXBATRADQU-UHFFFAOYSA-N
XLogP2.26
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 14-(2-hydroxyethyl)-8-piperidin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(2-hydroxyethyl)-8-piperidin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one?
The IUPAC name of 14-(2-hydroxyethyl)-8-piperidin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one (CID 39047776) is 14-(2-hydroxyethyl)-8-piperidin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one.
What is the SMILES notation for 14-(2-hydroxyethyl)-8-piperidin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one?
The canonical SMILES for 14-(2-hydroxyethyl)-8-piperidin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one is O=c1c2sc3nc(N4CCCCC4)c4c(c3c2nnn1CCO)CCCC4.
What is the InChIKey of 14-(2-hydroxyethyl)-8-piperidin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one?
The InChIKey is BDZNIXBATRADQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2S/c25-11-10-24-19(26)16-15(21-22-24)14-12-6-2-3-7-13(12)17(20-18(14)27-16)23-8-4-1-5-9-23/h25H,1-11H2.
What are the key properties of 14-(2-hydroxyethyl)-8-piperidin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one?
14-(2-hydroxyethyl)-8-piperidin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one has a molecular weight of 385.49 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(2-hydroxyethyl)-8-piperidin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one is sourced from PubChem (CID 39047776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).