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

C21H22N6O2S4 — CID 59707885

IUPAC1-[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
SMILESCC(=O)c1sc(Nc2nc(C(C)(C)c3csc(Nc4nc(C)c(C(C)=O)s4)n3)cs2)nc1C
InChIInChI=1S/C21H22N6O2S4/c1-9-15(11(3)28)32-19(22-9)26-17-24-13(7-30-17)21(5,6)14-8-31-18(25-14)27-20-23-10(2)16(33-20)12(4)29/h7-8H,1-6H3,(H,22,24,26)(H,23,25,27)
InChIKeySQTWPDSSQBNHMH-UHFFFAOYSA-N
MW518.72 g/mol
LogP6.35
Rot. Bonds8

About 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

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 (PubChem CID 59707885) has the molecular formula C21H22N6O2S4 and a molecular weight of 518.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID59707885
Molecular FormulaC21H22N6O2S4
Molecular Weight518.72 g/mol
Exact Mass518.07
IUPAC Name1-[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
SMILESCC(=O)c1sc(Nc2nc(C(C)(C)c3csc(Nc4nc(C)c(C(C)=O)s4)n3)cs2)nc1C
InChIInChI=1S/C21H22N6O2S4/c1-9-15(11(3)28)32-19(22-9)26-17-24-13(7-30-17)21(5,6)14-8-31-18(25-14)27-20-23-10(2)16(33-20)12(4)29/h7-8H,1-6H3,(H,22,24,26)(H,23,25,27)
InChIKeySQTWPDSSQBNHMH-UHFFFAOYSA-N
XLogP6.35
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500518.72
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 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 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
Ethyl 2-[[4-[2-[2-[(5-ethoxycarbonyl-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-thiazole-5-carboxylate
CID 59707887
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
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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)c1sc(Nc2nc(C(C)(C)c3csc(Nc4nc(C)c(C(C)=O)s4)n3)cs2)nc1C.
What is the InChIKey of 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?
The InChIKey is SQTWPDSSQBNHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2S4/c1-9-15(11(3)28)32-19(22-9)26-17-24-13(7-30-17)21(5,6)14-8-31-18(25-14)27-20-23-10(2)16(33-20)12(4)29/h7-8H,1-6H3,(H,22,24,26)(H,23,25,27).
What are the key properties of 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?
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 has a molecular weight of 518.72 g/mol, XLogP of 6.35, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59707885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).