(4,4-dimethyl-8-phenyl-5-oxa-17-thia-9,13,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11,13,15-hexaen-12-yl)hydrazine

C20H19N5OS — CID 23936168

IUPAC(4,4-dimethyl-8-phenyl-5-oxa-17-thia-9,13,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11,13,15-hexaen-12-yl)hydrazine
SMILESCC1(C)Cc2c(c(-c3ccccc3)nc3c2sc2ncnc(NN)c23)CO1
InChIInChI=1S/C20H19N5OS/c1-20(2)8-12-13(9-26-20)15(11-6-4-3-5-7-11)24-16-14-18(25-21)22-10-23-19(14)27-17(12)16/h3-7,10H,8-9,21H2,1-2H3,(H,22,23,25)
InChIKeyHDQCPVDPYPEEND-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.04
Rot. Bonds2

About (4,4-dimethyl-8-phenyl-5-oxa-17-thia-9,13,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11,13,15-hexaen-12-yl)hydrazine

(4,4-dimethyl-8-phenyl-5-oxa-17-thia-9,13,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11,13,15-hexaen-12-yl)hydrazine (PubChem CID 23936168) has the molecular formula C20H19N5OS and a molecular weight of 377.47 g/mol. Its IUPAC name is (4,4-dimethyl-8-phenyl-5-oxa-17-thia-9,13,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11,13,15-hexaen-12-yl)hydrazine.

Molecular Properties

Compound Name(4,4-dimethyl-8-phenyl-5-oxa-17-thia-9,13,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11,13,15-hexaen-12-yl)hydrazine
PubChem CID23936168
Molecular FormulaC20H19N5OS
Molecular Weight377.47 g/mol
Exact Mass377.13
IUPAC Name(4,4-dimethyl-8-phenyl-5-oxa-17-thia-9,13,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11,13,15-hexaen-12-yl)hydrazine
SMILESCC1(C)Cc2c(c(-c3ccccc3)nc3c2sc2ncnc(NN)c23)CO1
InChIInChI=1S/C20H19N5OS/c1-20(2)8-12-13(9-26-20)15(11-6-4-3-5-7-11)24-16-14-18(25-21)22-10-23-19(14)27-17(12)16/h3-7,10H,8-9,21H2,1-2H3,(H,22,23,25)
InChIKeyHDQCPVDPYPEEND-UHFFFAOYSA-N
XLogP4.04
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4,4-dimethyl-8-phenyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
CID 135547750
2-[(4,4-dimethyl-8-propyl-5-oxa-17-thia-9,13,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11,13,15-hexaen-12-yl)amino]ethanol
CID 23850344
(12,12-dimethyl-11-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)hydrazine
CID 3300194
(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)hydrazine
CID 735300
N-[8-(furan-2-yl)-4,4-dimethyl-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-yl]-N',N'-dimethylethane-1,2-diamine
CID 1386483
4,4-dimethyl-8-morpholin-4-yl-N-(2-phenylethyl)-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 1002006
8-(furan-2-yl)-4,4-dimethyl-13-(2-phenylethylsulfanyl)-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-hexaene
CID 1414339
(14-methylsulfanyl-7-phenyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)hydrazine
CID 2006467
N'-(4,4-dimethyl-8-morpholin-4-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-yl)ethane-1,2-diamine
CID 3301343
4,4-dimethyl-13-phenylmethoxy-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-hexaene
CID 23993870
13-chloro-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaene
CID 919208
2-[(4,4-dimethyl-8-propyl-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-yl)amino]ethanol
CID 3700343

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethyl-8-phenyl-5-oxa-17-thia-9,13,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11,13,15-hexaen-12-yl)hydrazine?
The IUPAC name of (4,4-dimethyl-8-phenyl-5-oxa-17-thia-9,13,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11,13,15-hexaen-12-yl)hydrazine (CID 23936168) is (4,4-dimethyl-8-phenyl-5-oxa-17-thia-9,13,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11,13,15-hexaen-12-yl)hydrazine.
What is the SMILES notation for (4,4-dimethyl-8-phenyl-5-oxa-17-thia-9,13,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11,13,15-hexaen-12-yl)hydrazine?
The canonical SMILES for (4,4-dimethyl-8-phenyl-5-oxa-17-thia-9,13,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11,13,15-hexaen-12-yl)hydrazine is CC1(C)Cc2c(c(-c3ccccc3)nc3c2sc2ncnc(NN)c23)CO1.
What is the InChIKey of (4,4-dimethyl-8-phenyl-5-oxa-17-thia-9,13,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11,13,15-hexaen-12-yl)hydrazine?
The InChIKey is HDQCPVDPYPEEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5OS/c1-20(2)8-12-13(9-26-20)15(11-6-4-3-5-7-11)24-16-14-18(25-21)22-10-23-19(14)27-17(12)16/h3-7,10H,8-9,21H2,1-2H3,(H,22,23,25).
What are the key properties of (4,4-dimethyl-8-phenyl-5-oxa-17-thia-9,13,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11,13,15-hexaen-12-yl)hydrazine?
(4,4-dimethyl-8-phenyl-5-oxa-17-thia-9,13,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11,13,15-hexaen-12-yl)hydrazine has a molecular weight of 377.47 g/mol, XLogP of 4.04, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-8-phenyl-5-oxa-17-thia-9,13,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11,13,15-hexaen-12-yl)hydrazine is sourced from PubChem (CID 23936168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).