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

C20H18N6O2S4 — CID 136600226

IUPAC1-(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
SMILESCC(=O)c1sc2nc1Cc1nc(sc1C(C)=O)Nc1nc(cs1)C(C)(C)c1csc(n1)N2
InChIInChI=1S/C20H18N6O2S4/c1-8(27)14-10-5-11-15(9(2)28)32-19(22-11)26-17-24-13(7-30-17)20(3,4)12-6-29-16(23-12)25-18(21-10)31-14/h6-7H,5H2,1-4H3,(H,21,23,25)(H,22,24,26)
InChIKeyNSGQCZOKSDFXFY-UHFFFAOYSA-N
MW502.67 g/mol
LogP5.64
Rot. Bonds2

About 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

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 (PubChem CID 136600226) has the molecular formula C20H18N6O2S4 and a molecular weight of 502.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID136600226
Molecular FormulaC20H18N6O2S4
Molecular Weight502.67 g/mol
Exact Mass502.04
IUPAC Name1-(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
SMILESCC(=O)c1sc2nc1Cc1nc(sc1C(C)=O)Nc1nc(cs1)C(C)(C)c1csc(n1)N2
InChIInChI=1S/C20H18N6O2S4/c1-8(27)14-10-5-11-15(9(2)28)32-19(22-11)26-17-24-13(7-30-17)20(3,4)12-6-29-16(23-12)25-18(21-10)31-14/h6-7H,5H2,1-4H3,(H,21,23,25)(H,22,24,26)
InChIKeyNSGQCZOKSDFXFY-UHFFFAOYSA-N
XLogP5.64
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500502.67
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)c1sc2nc1Cc1nc(sc1C(C)=O)Nc1nc(cs1)C(C)(C)c1csc(n1)N2.
What is the InChIKey of 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?
The InChIKey is NSGQCZOKSDFXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2S4/c1-8(27)14-10-5-11-15(9(2)28)32-19(22-11)26-17-24-13(7-30-17)20(3,4)12-6-29-16(23-12)25-18(21-10)31-14/h6-7H,5H2,1-4H3,(H,21,23,25)(H,22,24,26).
What are the key properties of 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?
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 has a molecular weight of 502.67 g/mol, XLogP of 5.64, 2 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136600226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).