ethane;4-methyl-17-thia-1,8,15,19-tetrazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene

C23H20N4S — CID 145383764

IUPACethane;4-methyl-17-thia-1,8,15,19-tetrazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene
SMILESCC.Cc1ccc2c(c1)n1c(nc3ccccc31)sc1nc3ccccc3n12
InChIInChI=1S/C21H14N4S.C2H6/c1-13-10-11-18-19(12-13)25-17-9-5-3-7-15(17)23-21(25)26-20-22-14-6-2-4-8-16(14)24(18)20;1-2/h2-12H,1H3;1-2H3
InChIKeyLLKPGERWHQSPSP-UHFFFAOYSA-N
MW384.51 g/mol
LogP6.40
Rot. Bonds

About ethane;4-methyl-17-thia-1,8,15,19-tetrazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene

ethane;4-methyl-17-thia-1,8,15,19-tetrazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene (PubChem CID 145383764) has the molecular formula C23H20N4S and a molecular weight of 384.51 g/mol. Its IUPAC name is ethane;4-methyl-17-thia-1,8,15,19-tetrazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene.

Molecular Properties

Compound Nameethane;4-methyl-17-thia-1,8,15,19-tetrazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene
PubChem CID145383764
Molecular FormulaC23H20N4S
Molecular Weight384.51 g/mol
Exact Mass384.14
IUPAC Nameethane;4-methyl-17-thia-1,8,15,19-tetrazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene
SMILESCC.Cc1ccc2c(c1)n1c(nc3ccccc31)sc1nc3ccccc3n12
InChIInChI=1S/C21H14N4S.C2H6/c1-13-10-11-18-19(12-13)25-17-9-5-3-7-15(17)23-21(25)26-20-22-14-6-2-4-8-16(14)24(18)20;1-2/h2-12H,1H3;1-2H3
InChIKeyLLKPGERWHQSPSP-UHFFFAOYSA-N
XLogP6.40
TPSA34.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.51
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethane;4-methyl-17-thia-1,8,15,19-tetrazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene with MolForge

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Related Compounds

ethane;9-methylbenzimidazolo[2,1-b][1,3]benzothiazole
CID 144782380
4-(3-carbazol-9-ylcarbazol-9-yl)-17-thia-1,8,15,19-tetrazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene
CID 122546171
ethane;4-methyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 145358346
7,10-dimethylindolo[1,2-a]benzimidazole
CID 126746850
5-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-3-methyl-1,2,4-oxadiazole
CID 126749759
2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1363072
2-methyl-6-(2,4,6-trimethylphenyl)benzimidazolo[1,2-c]quinazoline
CID 70652117
5-methyl-2-(3-methylphenyl)benzimidazolo[1,2-a]benzimidazole
CID 123753360
N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-4-oxo-[1,3]thiazino[3,2-a]benzimidazole-2-carboxamide
CID 46326188
3-[2-[4-[4-(5-methylbenzimidazolo[1,2-a]benzimidazol-2-yl)phenyl]phenyl]benzimidazolo[1,2-a]benzimidazol-5-yl]benzimidazolo[2,1-b][1,3]benzothiazole
CID 123594175
2-[[3-[(3-methylphenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2904113
2-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
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Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-17-thia-1,8,15,19-tetrazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene?
The IUPAC name of ethane;4-methyl-17-thia-1,8,15,19-tetrazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene (CID 145383764) is ethane;4-methyl-17-thia-1,8,15,19-tetrazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene.
What is the SMILES notation for ethane;4-methyl-17-thia-1,8,15,19-tetrazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene?
The canonical SMILES for ethane;4-methyl-17-thia-1,8,15,19-tetrazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene is CC.Cc1ccc2c(c1)n1c(nc3ccccc31)sc1nc3ccccc3n12.
What is the InChIKey of ethane;4-methyl-17-thia-1,8,15,19-tetrazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene?
The InChIKey is LLKPGERWHQSPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4S.C2H6/c1-13-10-11-18-19(12-13)25-17-9-5-3-7-15(17)23-21(25)26-20-22-14-6-2-4-8-16(14)24(18)20;1-2/h2-12H,1H3;1-2H3.
What are the key properties of ethane;4-methyl-17-thia-1,8,15,19-tetrazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene?
ethane;4-methyl-17-thia-1,8,15,19-tetrazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene has a molecular weight of 384.51 g/mol, XLogP of 6.40, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-17-thia-1,8,15,19-tetrazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene is sourced from PubChem (CID 145383764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).