N-(3,4-dihydroxy-6-methylsulfanyl-1-phenylhexan-2-yl)-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide

C18H25N3O5S3 — CID 22394807

IUPACN-(3,4-dihydroxy-6-methylsulfanyl-1-phenylhexan-2-yl)-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide
SMILESCSCCC(O)C(O)C(Cc1ccccc1)NC(=O)c1csc(NS(C)(=O)=O)n1
InChIInChI=1S/C18H25N3O5S3/c1-27-9-8-15(22)16(23)13(10-12-6-4-3-5-7-12)19-17(24)14-11-28-18(20-14)21-29(2,25)26/h3-7,11,13,15-16,22-23H,8-10H2,1-2H3,(H,19,24)(H,20,21)
InChIKeyGDDRHQHLIBXLPK-UHFFFAOYSA-N
MW459.62 g/mol
LogP1.33
Rot. Bonds11

About N-(3,4-dihydroxy-6-methylsulfanyl-1-phenylhexan-2-yl)-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide

N-(3,4-dihydroxy-6-methylsulfanyl-1-phenylhexan-2-yl)-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide (PubChem CID 22394807) has the molecular formula C18H25N3O5S3 and a molecular weight of 459.62 g/mol. Its IUPAC name is N-(3,4-dihydroxy-6-methylsulfanyl-1-phenylhexan-2-yl)-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydroxy-6-methylsulfanyl-1-phenylhexan-2-yl)-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide
PubChem CID22394807
Molecular FormulaC18H25N3O5S3
Molecular Weight459.62 g/mol
Exact Mass459.10
IUPAC NameN-(3,4-dihydroxy-6-methylsulfanyl-1-phenylhexan-2-yl)-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide
SMILESCSCCC(O)C(O)C(Cc1ccccc1)NC(=O)c1csc(NS(C)(=O)=O)n1
InChIInChI=1S/C18H25N3O5S3/c1-27-9-8-15(22)16(23)13(10-12-6-4-3-5-7-12)19-17(24)14-11-28-18(20-14)21-29(2,25)26/h3-7,11,13,15-16,22-23H,8-10H2,1-2H3,(H,19,24)(H,20,21)
InChIKeyGDDRHQHLIBXLPK-UHFFFAOYSA-N
XLogP1.33
TPSA128.62 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydroxy-6-methylsulfanyl-1-phenylhexan-2-yl)-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(3,4-dihydroxy-6-methylsulfanyl-1-phenylhexan-2-yl)-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide (CID 22394807) is N-(3,4-dihydroxy-6-methylsulfanyl-1-phenylhexan-2-yl)-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(3,4-dihydroxy-6-methylsulfanyl-1-phenylhexan-2-yl)-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(3,4-dihydroxy-6-methylsulfanyl-1-phenylhexan-2-yl)-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide is CSCCC(O)C(O)C(Cc1ccccc1)NC(=O)c1csc(NS(C)(=O)=O)n1.
What is the InChIKey of N-(3,4-dihydroxy-6-methylsulfanyl-1-phenylhexan-2-yl)-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide?
The InChIKey is GDDRHQHLIBXLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5S3/c1-27-9-8-15(22)16(23)13(10-12-6-4-3-5-7-12)19-17(24)14-11-28-18(20-14)21-29(2,25)26/h3-7,11,13,15-16,22-23H,8-10H2,1-2H3,(H,19,24)(H,20,21).
What are the key properties of N-(3,4-dihydroxy-6-methylsulfanyl-1-phenylhexan-2-yl)-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide?
N-(3,4-dihydroxy-6-methylsulfanyl-1-phenylhexan-2-yl)-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide has a molecular weight of 459.62 g/mol, XLogP of 1.33, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydroxy-6-methylsulfanyl-1-phenylhexan-2-yl)-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 22394807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).