2-[4-(15-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl)piperazin-1-yl]ethanol

C18H24N6OS — CID 665907

IUPAC2-[4-(15-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl)piperazin-1-yl]ethanol
SMILESCC1CCCc2sc3nc(N4CCN(CCO)CC4)n4ncnc4c3c21
InChIInChI=1S/C18H24N6OS/c1-12-3-2-4-13-14(12)15-16-19-11-20-24(16)18(21-17(15)26-13)23-7-5-22(6-8-23)9-10-25/h11-12,25H,2-10H2,1H3
InChIKeyYXNHIRUGHMZEDA-UHFFFAOYSA-N
MW372.50 g/mol
LogP1.89
Rot. Bonds3

About 2-[4-(15-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl)piperazin-1-yl]ethanol

2-[4-(15-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl)piperazin-1-yl]ethanol (PubChem CID 665907) has the molecular formula C18H24N6OS and a molecular weight of 372.50 g/mol. Its IUPAC name is 2-[4-(15-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl)piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(15-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl)piperazin-1-yl]ethanol
PubChem CID665907
Molecular FormulaC18H24N6OS
Molecular Weight372.50 g/mol
Exact Mass372.17
IUPAC Name2-[4-(15-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl)piperazin-1-yl]ethanol
SMILESCC1CCCc2sc3nc(N4CCN(CCO)CC4)n4ncnc4c3c21
InChIInChI=1S/C18H24N6OS/c1-12-3-2-4-13-14(12)15-16-19-11-20-24(16)18(21-17(15)26-13)23-7-5-22(6-8-23)9-10-25/h11-12,25H,2-10H2,1H3
InChIKeyYXNHIRUGHMZEDA-UHFFFAOYSA-N
XLogP1.89
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-(15-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl)piperazin-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(15-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl)piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-(15-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl)piperazin-1-yl]ethanol (CID 665907) is 2-[4-(15-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl)piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-(15-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl)piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-(15-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl)piperazin-1-yl]ethanol is CC1CCCc2sc3nc(N4CCN(CCO)CC4)n4ncnc4c3c21.
What is the InChIKey of 2-[4-(15-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl)piperazin-1-yl]ethanol?
The InChIKey is YXNHIRUGHMZEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6OS/c1-12-3-2-4-13-14(12)15-16-19-11-20-24(16)18(21-17(15)26-13)23-7-5-22(6-8-23)9-10-25/h11-12,25H,2-10H2,1H3.
What are the key properties of 2-[4-(15-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl)piperazin-1-yl]ethanol?
2-[4-(15-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl)piperazin-1-yl]ethanol has a molecular weight of 372.50 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(15-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-yl)piperazin-1-yl]ethanol is sourced from PubChem (CID 665907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).