N-[4-(benzylcarbamoyl)-2,3-dihydroxy-5-methylhexyl]-2-(methanesulfinamido)-1,3-thiazole-4-carboxamide;toluene

C27H36N4O5S2 — CID 142205108

IUPACN-[4-(benzylcarbamoyl)-2,3-dihydroxy-5-methylhexyl]-2-(methanesulfinamido)-1,3-thiazole-4-carboxamide;toluene
SMILESCC(C)C(C(=O)NCc1ccccc1)C(O)C(O)CNC(=O)c1csc(NS(C)=O)n1.Cc1ccccc1
InChIInChI=1S/C20H28N4O5S2.C7H8/c1-12(2)16(19(28)21-9-13-7-5-4-6-8-13)17(26)15(25)10-22-18(27)14-11-30-20(23-14)24-31(3)29;1-7-5-3-2-4-6-7/h4-8,11-12,15-17,25-26H,9-10H2,1-3H3,(H,21,28)(H,22,27)(H,23,24);2-6H,1H3
InChIKeyABCYZJRDSQWESZ-UHFFFAOYSA-N
MW560.74 g/mol
LogP2.88
Rot. Bonds11

About N-[4-(benzylcarbamoyl)-2,3-dihydroxy-5-methylhexyl]-2-(methanesulfinamido)-1,3-thiazole-4-carboxamide;toluene

N-[4-(benzylcarbamoyl)-2,3-dihydroxy-5-methylhexyl]-2-(methanesulfinamido)-1,3-thiazole-4-carboxamide;toluene (PubChem CID 142205108) has the molecular formula C27H36N4O5S2 and a molecular weight of 560.74 g/mol. Its IUPAC name is N-[4-(benzylcarbamoyl)-2,3-dihydroxy-5-methylhexyl]-2-(methanesulfinamido)-1,3-thiazole-4-carboxamide;toluene.

Molecular Properties

Compound NameN-[4-(benzylcarbamoyl)-2,3-dihydroxy-5-methylhexyl]-2-(methanesulfinamido)-1,3-thiazole-4-carboxamide;toluene
PubChem CID142205108
Molecular FormulaC27H36N4O5S2
Molecular Weight560.74 g/mol
Exact Mass560.21
IUPAC NameN-[4-(benzylcarbamoyl)-2,3-dihydroxy-5-methylhexyl]-2-(methanesulfinamido)-1,3-thiazole-4-carboxamide;toluene
SMILESCC(C)C(C(=O)NCc1ccccc1)C(O)C(O)CNC(=O)c1csc(NS(C)=O)n1.Cc1ccccc1
InChIInChI=1S/C20H28N4O5S2.C7H8/c1-12(2)16(19(28)21-9-13-7-5-4-6-8-13)17(26)15(25)10-22-18(27)14-11-30-20(23-14)24-31(3)29;1-7-5-3-2-4-6-7/h4-8,11-12,15-17,25-26H,9-10H2,1-3H3,(H,21,28)(H,22,27)(H,23,24);2-6H,1H3
InChIKeyABCYZJRDSQWESZ-UHFFFAOYSA-N
XLogP2.88
TPSA140.65 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.74
LogP ≤ 52.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

N-[7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide
CID 22136645
N-benzyl-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 9191739
N-benzyl-2-(3,4-dimethylanilino)-1,3-thiazole-4-carboxamide
CID 5140917
2-benzamido-N-benzyl-1,3-thiazole-4-carboxamide
CID 16914921
2-(4-methylanilino)-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 3978833
2-N-benzyl-6-N-(2-methylpropyl)pyridine-2,6-dicarboxamide
CID 109094402
2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetic acid
CID 18322900
N-(2-methylpropyl)-2-(phenylcarbamoylamino)-1,3-thiazole-4-carboxamide
CID 16948150
N-benzyl-2-[(1-methylbenzimidazol-2-yl)amino]-1,3-thiazole-4-carboxamide
CID 117083706
N-(4-acetyl-1,3-thiazol-2-yl)methanesulfinamide
CID 131020021
N-(2-methylpropyl)-2-(pyridin-2-ylamino)-1,3-thiazole-4-carboxamide
CID 90509763
N-benzyl-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 84555626

Frequently Asked Questions

What is the IUPAC name of N-[4-(benzylcarbamoyl)-2,3-dihydroxy-5-methylhexyl]-2-(methanesulfinamido)-1,3-thiazole-4-carboxamide;toluene?
The IUPAC name of N-[4-(benzylcarbamoyl)-2,3-dihydroxy-5-methylhexyl]-2-(methanesulfinamido)-1,3-thiazole-4-carboxamide;toluene (CID 142205108) is N-[4-(benzylcarbamoyl)-2,3-dihydroxy-5-methylhexyl]-2-(methanesulfinamido)-1,3-thiazole-4-carboxamide;toluene.
What is the SMILES notation for N-[4-(benzylcarbamoyl)-2,3-dihydroxy-5-methylhexyl]-2-(methanesulfinamido)-1,3-thiazole-4-carboxamide;toluene?
The canonical SMILES for N-[4-(benzylcarbamoyl)-2,3-dihydroxy-5-methylhexyl]-2-(methanesulfinamido)-1,3-thiazole-4-carboxamide;toluene is CC(C)C(C(=O)NCc1ccccc1)C(O)C(O)CNC(=O)c1csc(NS(C)=O)n1.Cc1ccccc1.
What is the InChIKey of N-[4-(benzylcarbamoyl)-2,3-dihydroxy-5-methylhexyl]-2-(methanesulfinamido)-1,3-thiazole-4-carboxamide;toluene?
The InChIKey is ABCYZJRDSQWESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O5S2.C7H8/c1-12(2)16(19(28)21-9-13-7-5-4-6-8-13)17(26)15(25)10-22-18(27)14-11-30-20(23-14)24-31(3)29;1-7-5-3-2-4-6-7/h4-8,11-12,15-17,25-26H,9-10H2,1-3H3,(H,21,28)(H,22,27)(H,23,24);2-6H,1H3.
What are the key properties of N-[4-(benzylcarbamoyl)-2,3-dihydroxy-5-methylhexyl]-2-(methanesulfinamido)-1,3-thiazole-4-carboxamide;toluene?
N-[4-(benzylcarbamoyl)-2,3-dihydroxy-5-methylhexyl]-2-(methanesulfinamido)-1,3-thiazole-4-carboxamide;toluene has a molecular weight of 560.74 g/mol, XLogP of 2.88, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzylcarbamoyl)-2,3-dihydroxy-5-methylhexyl]-2-(methanesulfinamido)-1,3-thiazole-4-carboxamide;toluene is sourced from PubChem (CID 142205108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).