ethane;5-N,5-N,9-N,9-N,17,17-hexamethyl-4,10,14,20-tetrathia-2,12,21,22,23,24-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3(24),5,8,11(23),13(22),15,18-octaene-5,9-dicarboxamide

C26H36N8O2S4 — CID 143179916

IUPACethane;5-N,5-N,9-N,9-N,17,17-hexamethyl-4,10,14,20-tetrathia-2,12,21,22,23,24-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3(24),5,8,11(23),13(22),15,18-octaene-5,9-dicarboxamide
SMILESCC.CC.CN(C)C(=O)c1sc2nc1Cc1nc(sc1C(=O)N(C)C)Nc1nc(cs1)C(C)(C)c1csc(n1)N2
InChIInChI=1S/C22H24N8O2S4.2C2H6/c1-22(2)12-8-33-18(25-12)27-20-23-10(14(35-20)16(31)29(3)4)7-11-15(17(32)30(5)6)36-21(24-11)28-19-26-13(22)9-34-19;2*1-2/h8-9H,7H2,1-6H3,(H,23,25,27)(H,24,26,28);2*1-2H3
InChIKeyRGMSSQDXFZWFGH-UHFFFAOYSA-N
MW620.90 g/mol
LogP6.69
Rot. Bonds2

About ethane;5-N,5-N,9-N,9-N,17,17-hexamethyl-4,10,14,20-tetrathia-2,12,21,22,23,24-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3(24),5,8,11(23),13(22),15,18-octaene-5,9-dicarboxamide

ethane;5-N,5-N,9-N,9-N,17,17-hexamethyl-4,10,14,20-tetrathia-2,12,21,22,23,24-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3(24),5,8,11(23),13(22),15,18-octaene-5,9-dicarboxamide (PubChem CID 143179916) has the molecular formula C26H36N8O2S4 and a molecular weight of 620.90 g/mol. Its IUPAC name is ethane;5-N,5-N,9-N,9-N,17,17-hexamethyl-4,10,14,20-tetrathia-2,12,21,22,23,24-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3(24),5,8,11(23),13(22),15,18-octaene-5,9-dicarboxamide.

Molecular Properties

Compound Nameethane;5-N,5-N,9-N,9-N,17,17-hexamethyl-4,10,14,20-tetrathia-2,12,21,22,23,24-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3(24),5,8,11(23),13(22),15,18-octaene-5,9-dicarboxamide
PubChem CID143179916
Molecular FormulaC26H36N8O2S4
Molecular Weight620.90 g/mol
Exact Mass620.18
IUPAC Nameethane;5-N,5-N,9-N,9-N,17,17-hexamethyl-4,10,14,20-tetrathia-2,12,21,22,23,24-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3(24),5,8,11(23),13(22),15,18-octaene-5,9-dicarboxamide
SMILESCC.CC.CN(C)C(=O)c1sc2nc1Cc1nc(sc1C(=O)N(C)C)Nc1nc(cs1)C(C)(C)c1csc(n1)N2
InChIInChI=1S/C22H24N8O2S4.2C2H6/c1-22(2)12-8-33-18(25-12)27-20-23-10(14(35-20)16(31)29(3)4)7-11-15(17(32)30(5)6)36-21(24-11)28-19-26-13(22)9-34-19;2*1-2/h8-9H,7H2,1-6H3,(H,23,25,27)(H,24,26,28);2*1-2H3
InChIKeyRGMSSQDXFZWFGH-UHFFFAOYSA-N
XLogP6.69
TPSA116.24 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500620.90
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze ethane;5-N,5-N,9-N,9-N,17,17-hexamethyl-4,10,14,20-tetrathia-2,12,21,22,23,24-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3(24),5,8,11(23),13(22),15,18-octaene-5,9-dicarboxamide with MolForge

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Related Compounds

2-[[4-[2-[2-[[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]amino]-1,3-thiazol-4-yl]propan-2-yl]-1,3-thiazol-2-yl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 59707829
2-[[4-[[2-[[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]amino]-1,3-thiazol-4-yl]methyl]-1,3-thiazol-2-yl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 59707833
1-[2-[[4-[2-[2-[(5-Acetyl-4-methyl-1,3-thiazol-2-yl)amino]-1,3-thiazol-4-yl]propan-2-yl]-1,3-thiazol-2-yl]amino]-4-methyl-1,3-thiazol-5-yl]ethanone
CID 59707885
1-(9-Acetyl-17,17-dimethyl-4,10,14,20-tetrathia-2,12,21,22,23,24-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3(24),5,8,11(23),13(22),15,18-octaen-5-yl)ethanone
CID 136600226
5-N,5-N,9-N,9-N-tetramethyl-4,10,14,20-tetrathia-2,12,21,22,23,24-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3(24),5,8,11(23),13(22),15,18-octaene-5,9-dicarboxamide
CID 136600227
5-N,5-N,9-N,9-N,17,17-hexamethyl-4,10,14,20-tetrathia-2,12,21,22,23,24-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3(24),5,8,11(23),13(22),15-heptaene-5,9-dicarboxamide
CID 136600230
2-[[5-(diethylcarbamoyl)-4-[2-[5-(diethylcarbamoyl)-2-[[5-(diethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]amino]-1,3-thiazol-4-yl]propan-2-yl]-1,3-thiazol-2-yl]amino]-N,N-diethyl-4-methyl-1,3-thiazole-5-carboxamide
CID 59707810
5-N,5-N,9-N,9-N,17,17-hexamethyl-4,10,14,20-tetrathia-2,12,21,22,23,24-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3(24),5,8,11(23),13(22),15,18-octaene-5,9-dicarboxamide
CID 143179917

Frequently Asked Questions

What is the IUPAC name of ethane;5-N,5-N,9-N,9-N,17,17-hexamethyl-4,10,14,20-tetrathia-2,12,21,22,23,24-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3(24),5,8,11(23),13(22),15,18-octaene-5,9-dicarboxamide?
The IUPAC name of ethane;5-N,5-N,9-N,9-N,17,17-hexamethyl-4,10,14,20-tetrathia-2,12,21,22,23,24-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3(24),5,8,11(23),13(22),15,18-octaene-5,9-dicarboxamide (CID 143179916) is ethane;5-N,5-N,9-N,9-N,17,17-hexamethyl-4,10,14,20-tetrathia-2,12,21,22,23,24-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3(24),5,8,11(23),13(22),15,18-octaene-5,9-dicarboxamide.
What is the SMILES notation for ethane;5-N,5-N,9-N,9-N,17,17-hexamethyl-4,10,14,20-tetrathia-2,12,21,22,23,24-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3(24),5,8,11(23),13(22),15,18-octaene-5,9-dicarboxamide?
The canonical SMILES for ethane;5-N,5-N,9-N,9-N,17,17-hexamethyl-4,10,14,20-tetrathia-2,12,21,22,23,24-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3(24),5,8,11(23),13(22),15,18-octaene-5,9-dicarboxamide is CC.CC.CN(C)C(=O)c1sc2nc1Cc1nc(sc1C(=O)N(C)C)Nc1nc(cs1)C(C)(C)c1csc(n1)N2.
What is the InChIKey of ethane;5-N,5-N,9-N,9-N,17,17-hexamethyl-4,10,14,20-tetrathia-2,12,21,22,23,24-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3(24),5,8,11(23),13(22),15,18-octaene-5,9-dicarboxamide?
The InChIKey is RGMSSQDXFZWFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O2S4.2C2H6/c1-22(2)12-8-33-18(25-12)27-20-23-10(14(35-20)16(31)29(3)4)7-11-15(17(32)30(5)6)36-21(24-11)28-19-26-13(22)9-34-19;2*1-2/h8-9H,7H2,1-6H3,(H,23,25,27)(H,24,26,28);2*1-2H3.
What are the key properties of ethane;5-N,5-N,9-N,9-N,17,17-hexamethyl-4,10,14,20-tetrathia-2,12,21,22,23,24-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3(24),5,8,11(23),13(22),15,18-octaene-5,9-dicarboxamide?
ethane;5-N,5-N,9-N,9-N,17,17-hexamethyl-4,10,14,20-tetrathia-2,12,21,22,23,24-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3(24),5,8,11(23),13(22),15,18-octaene-5,9-dicarboxamide has a molecular weight of 620.90 g/mol, XLogP of 6.69, 2 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-N,5-N,9-N,9-N,17,17-hexamethyl-4,10,14,20-tetrathia-2,12,21,22,23,24-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3(24),5,8,11(23),13(22),15,18-octaene-5,9-dicarboxamide is sourced from PubChem (CID 143179916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).