N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-[2-(triazol-1-yl)ethyl]piperidine-2-carboxamide

C20H35N5O5S — CID 11282535

IUPACN-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-[2-(triazol-1-yl)ethyl]piperidine-2-carboxamide
SMILESCSC1OC(C(NC(=O)C2CCCCN2CCn2ccnn2)C(C)C)C(O)C(O)C1O
InChIInChI=1S/C20H35N5O5S/c1-12(2)14(18-16(27)15(26)17(28)20(30-18)31-3)22-19(29)13-6-4-5-8-24(13)10-11-25-9-7-21-23-25/h7,9,12-18,20,26-28H,4-6,8,10-11H2,1-3H3,(H,22,29)
InChIKeyOSJUFLOSFOIQBQ-UHFFFAOYSA-N
MW457.60 g/mol
LogP-0.56
Rot. Bonds8

About N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-[2-(triazol-1-yl)ethyl]piperidine-2-carboxamide

N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-[2-(triazol-1-yl)ethyl]piperidine-2-carboxamide (PubChem CID 11282535) has the molecular formula C20H35N5O5S and a molecular weight of 457.60 g/mol. Its IUPAC name is N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-[2-(triazol-1-yl)ethyl]piperidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-[2-(triazol-1-yl)ethyl]piperidine-2-carboxamide
PubChem CID11282535
Molecular FormulaC20H35N5O5S
Molecular Weight457.60 g/mol
Exact Mass457.24
IUPAC NameN-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-[2-(triazol-1-yl)ethyl]piperidine-2-carboxamide
SMILESCSC1OC(C(NC(=O)C2CCCCN2CCn2ccnn2)C(C)C)C(O)C(O)C1O
InChIInChI=1S/C20H35N5O5S/c1-12(2)14(18-16(27)15(26)17(28)20(30-18)31-3)22-19(29)13-6-4-5-8-24(13)10-11-25-9-7-21-23-25/h7,9,12-18,20,26-28H,4-6,8,10-11H2,1-3H3,(H,22,29)
InChIKeyOSJUFLOSFOIQBQ-UHFFFAOYSA-N
XLogP-0.56
TPSA132.97 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 5-0.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-[2-(triazol-1-yl)ethyl]piperidine-2-carboxamide?
The IUPAC name of N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-[2-(triazol-1-yl)ethyl]piperidine-2-carboxamide (CID 11282535) is N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-[2-(triazol-1-yl)ethyl]piperidine-2-carboxamide.
What is the SMILES notation for N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-[2-(triazol-1-yl)ethyl]piperidine-2-carboxamide?
The canonical SMILES for N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-[2-(triazol-1-yl)ethyl]piperidine-2-carboxamide is CSC1OC(C(NC(=O)C2CCCCN2CCn2ccnn2)C(C)C)C(O)C(O)C1O.
What is the InChIKey of N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-[2-(triazol-1-yl)ethyl]piperidine-2-carboxamide?
The InChIKey is OSJUFLOSFOIQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O5S/c1-12(2)14(18-16(27)15(26)17(28)20(30-18)31-3)22-19(29)13-6-4-5-8-24(13)10-11-25-9-7-21-23-25/h7,9,12-18,20,26-28H,4-6,8,10-11H2,1-3H3,(H,22,29).
What are the key properties of N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-[2-(triazol-1-yl)ethyl]piperidine-2-carboxamide?
N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-[2-(triazol-1-yl)ethyl]piperidine-2-carboxamide has a molecular weight of 457.60 g/mol, XLogP of -0.56, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-[2-(triazol-1-yl)ethyl]piperidine-2-carboxamide is sourced from PubChem (CID 11282535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).