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

C20H20N8O2S4 — CID 136600227

IUPAC5-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
SMILESCN(C)C(=O)c1sc2nc1Cc1nc(sc1C(=O)N(C)C)Nc1nc(cs1)Cc1csc(n1)N2
InChIInChI=1S/C20H20N8O2S4/c1-27(2)15(29)13-11-6-12-14(16(30)28(3)4)34-20(24-12)26-18-22-10(8-32-18)5-9-7-31-17(21-9)25-19(23-11)33-13/h7-8H,5-6H2,1-4H3,(H,21,23,25)(H,22,24,26)
InChIKeyUDCVLIGJJCUQHA-UHFFFAOYSA-N
MW532.70 g/mol
LogP3.90
Rot. Bonds2

About 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

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 (PubChem CID 136600227) has the molecular formula C20H20N8O2S4 and a molecular weight of 532.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID136600227
Molecular FormulaC20H20N8O2S4
Molecular Weight532.70 g/mol
Exact Mass532.06
IUPAC Name5-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
SMILESCN(C)C(=O)c1sc2nc1Cc1nc(sc1C(=O)N(C)C)Nc1nc(cs1)Cc1csc(n1)N2
InChIInChI=1S/C20H20N8O2S4/c1-27(2)15(29)13-11-6-12-14(16(30)28(3)4)34-20(24-12)26-18-22-10(8-32-18)5-9-7-31-17(21-9)25-19(23-11)33-13/h7-8H,5-6H2,1-4H3,(H,21,23,25)(H,22,24,26)
InChIKeyUDCVLIGJJCUQHA-UHFFFAOYSA-N
XLogP3.90
TPSA116.24 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.70
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 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 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-(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,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
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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)C(=O)c1sc2nc1Cc1nc(sc1C(=O)N(C)C)Nc1nc(cs1)Cc1csc(n1)N2.
What is the InChIKey of 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?
The InChIKey is UDCVLIGJJCUQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N8O2S4/c1-27(2)15(29)13-11-6-12-14(16(30)28(3)4)34-20(24-12)26-18-22-10(8-32-18)5-9-7-31-17(21-9)25-19(23-11)33-13/h7-8H,5-6H2,1-4H3,(H,21,23,25)(H,22,24,26).
What are the key properties of 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?
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 has a molecular weight of 532.70 g/mol, XLogP of 3.90, 2 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136600227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).