5-[3-(4-methyltriazol-1-yl)propyl]-N-[(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)methyl]azepane-2-carboxamide

C20H35N5O5S — CID 143231112

IUPAC5-[3-(4-methyltriazol-1-yl)propyl]-N-[(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)methyl]azepane-2-carboxamide
SMILESCSC1OC(CNC(=O)C2CCC(CCCn3cc(C)nn3)CCN2)C(O)C(O)C1O
InChIInChI=1S/C20H35N5O5S/c1-12-11-25(24-23-12)9-3-4-13-5-6-14(21-8-7-13)19(29)22-10-15-16(26)17(27)18(28)20(30-15)31-2/h11,13-18,20-21,26-28H,3-10H2,1-2H3,(H,22,29)
InChIKeyGSVPMQWFBHVIBY-UHFFFAOYSA-N
MW457.60 g/mol
LogP-0.59
Rot. Bonds8

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

5-[3-(4-methyltriazol-1-yl)propyl]-N-[(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)methyl]azepane-2-carboxamide (PubChem CID 143231112) has the molecular formula C20H35N5O5S and a molecular weight of 457.60 g/mol. Its IUPAC name is 5-[3-(4-methyltriazol-1-yl)propyl]-N-[(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)methyl]azepane-2-carboxamide.

Molecular Properties

Compound Name5-[3-(4-methyltriazol-1-yl)propyl]-N-[(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)methyl]azepane-2-carboxamide
PubChem CID143231112
Molecular FormulaC20H35N5O5S
Molecular Weight457.60 g/mol
Exact Mass457.24
IUPAC Name5-[3-(4-methyltriazol-1-yl)propyl]-N-[(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)methyl]azepane-2-carboxamide
SMILESCSC1OC(CNC(=O)C2CCC(CCCn3cc(C)nn3)CCN2)C(O)C(O)C1O
InChIInChI=1S/C20H35N5O5S/c1-12-11-25(24-23-12)9-3-4-13-5-6-14(21-8-7-13)19(29)22-10-15-16(26)17(27)18(28)20(30-15)31-2/h11,13-18,20-21,26-28H,3-10H2,1-2H3,(H,22,29)
InChIKeyGSVPMQWFBHVIBY-UHFFFAOYSA-N
XLogP-0.59
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 ≤ 5-0.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-methyltriazol-1-yl)propyl]-N-[(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)methyl]azepane-2-carboxamide?
The IUPAC name of 5-[3-(4-methyltriazol-1-yl)propyl]-N-[(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)methyl]azepane-2-carboxamide (CID 143231112) is 5-[3-(4-methyltriazol-1-yl)propyl]-N-[(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)methyl]azepane-2-carboxamide.
What is the SMILES notation for 5-[3-(4-methyltriazol-1-yl)propyl]-N-[(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)methyl]azepane-2-carboxamide?
The canonical SMILES for 5-[3-(4-methyltriazol-1-yl)propyl]-N-[(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)methyl]azepane-2-carboxamide is CSC1OC(CNC(=O)C2CCC(CCCn3cc(C)nn3)CCN2)C(O)C(O)C1O.
What is the InChIKey of 5-[3-(4-methyltriazol-1-yl)propyl]-N-[(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)methyl]azepane-2-carboxamide?
The InChIKey is GSVPMQWFBHVIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O5S/c1-12-11-25(24-23-12)9-3-4-13-5-6-14(21-8-7-13)19(29)22-10-15-16(26)17(27)18(28)20(30-15)31-2/h11,13-18,20-21,26-28H,3-10H2,1-2H3,(H,22,29).
What are the key properties of 5-[3-(4-methyltriazol-1-yl)propyl]-N-[(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)methyl]azepane-2-carboxamide?
5-[3-(4-methyltriazol-1-yl)propyl]-N-[(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)methyl]azepane-2-carboxamide has a molecular weight of 457.60 g/mol, XLogP of -0.59, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-methyltriazol-1-yl)propyl]-N-[(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)methyl]azepane-2-carboxamide is sourced from PubChem (CID 143231112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).