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

C20H35N5O5S — CID 11476612

IUPACN-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[2-(triazol-1-yl)ethyl]piperidine-2-carboxamide
SMILESCSC1OC(C(NC(=O)C2CC(CCn3ccnn3)CCN2)C(C)C)C(O)C(O)C1O
InChIInChI=1S/C20H35N5O5S/c1-11(2)14(18-16(27)15(26)17(28)20(30-18)31-3)23-19(29)13-10-12(4-6-21-13)5-8-25-9-7-22-24-25/h7,9,11-18,20-21,26-28H,4-6,8,10H2,1-3H3,(H,23,29)
InChIKeyADZCSXXLFDMSBV-UHFFFAOYSA-N
MW457.60 g/mol
LogP-0.65
Rot. Bonds8

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

N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[2-(triazol-1-yl)ethyl]piperidine-2-carboxamide (PubChem CID 11476612) 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]-4-[2-(triazol-1-yl)ethyl]piperidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[2-(triazol-1-yl)ethyl]piperidine-2-carboxamide
PubChem CID11476612
Molecular FormulaC20H35N5O5S
Molecular Weight457.60 g/mol
Exact Mass457.24
IUPAC NameN-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[2-(triazol-1-yl)ethyl]piperidine-2-carboxamide
SMILESCSC1OC(C(NC(=O)C2CC(CCn3ccnn3)CCN2)C(C)C)C(O)C(O)C1O
InChIInChI=1S/C20H35N5O5S/c1-11(2)14(18-16(27)15(26)17(28)20(30-18)31-3)23-19(29)13-10-12(4-6-21-13)5-8-25-9-7-22-24-25/h7,9,11-18,20-21,26-28H,4-6,8,10H2,1-3H3,(H,23,29)
InChIKeyADZCSXXLFDMSBV-UHFFFAOYSA-N
XLogP-0.65
TPSA141.76 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 5-0.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

(5S)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[3-(triazol-1-yl)propyl]azepane-2-carboxamide
CID 58667970
N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-(triazol-1-yl)propyl]azepane-2-carboxamide
CID 72992281
(2S,5S)-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-5-[3-(triazol-1-yl)propyl]-N-[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azepane-2-carboxamide
CID 143231089
(2S,5S)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[3-(triazol-1-yl)propyl]azepane-2-carboxamide
CID 147534495
(2S,5S)-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[3-(4-propan-2-yltriazol-1-yl)propyl]azepane-2-carboxamide
CID 148279934
N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-[2-(triazol-1-yl)ethyl]piperidine-2-carboxamide
CID 11282535
(2S,5S)-N-[(1S,2S)-2-chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[3-(triazol-1-yl)propyl]azepane-2-carboxamide
CID 11519039
[(2R,3R,4S,5R)-6-[(1S,2S)-2-chloro-1-[[(2S,5S)-5-[3-(triazol-1-yl)propyl]azepane-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate
CID 11672189
5-[3-(4-methyltriazol-1-yl)propyl]-N-[(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)methyl]azepane-2-carboxamide
CID 143231112

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[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]-4-[2-(triazol-1-yl)ethyl]piperidine-2-carboxamide (CID 11476612) is N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[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]-4-[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]-4-[2-(triazol-1-yl)ethyl]piperidine-2-carboxamide is CSC1OC(C(NC(=O)C2CC(CCn3ccnn3)CCN2)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]-4-[2-(triazol-1-yl)ethyl]piperidine-2-carboxamide?
The InChIKey is ADZCSXXLFDMSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O5S/c1-11(2)14(18-16(27)15(26)17(28)20(30-18)31-3)23-19(29)13-10-12(4-6-21-13)5-8-25-9-7-22-24-25/h7,9,11-18,20-21,26-28H,4-6,8,10H2,1-3H3,(H,23,29).
What are the key properties of N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[2-(triazol-1-yl)ethyl]piperidine-2-carboxamide?
N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[2-(triazol-1-yl)ethyl]piperidine-2-carboxamide has a molecular weight of 457.60 g/mol, XLogP of -0.65, 8 rotatable bonds, 5 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]-4-[2-(triazol-1-yl)ethyl]piperidine-2-carboxamide is sourced from PubChem (CID 11476612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).