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

C21H36ClN5O5S — CID 72992281

IUPACN-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-(triazol-1-yl)propyl]azepane-2-carboxamide
SMILESCSC1OC(C(NC(=O)C2CCC(CCCn3ccnn3)CCN2)C(C)Cl)C(O)C(O)C1O
InChIInChI=1S/C21H36ClN5O5S/c1-12(22)15(19-17(29)16(28)18(30)21(32-19)33-2)25-20(31)14-6-5-13(7-8-23-14)4-3-10-27-11-9-24-26-27/h9,11-19,21,23,28-30H,3-8,10H2,1-2H3,(H,25,31)
InChIKeyVXOYOSLRBZUBET-UHFFFAOYSA-N
MW506.07 g/mol
LogP0.10
Rot. Bonds9

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

N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-(triazol-1-yl)propyl]azepane-2-carboxamide (PubChem CID 72992281) has the molecular formula C21H36ClN5O5S and a molecular weight of 506.07 g/mol. Its IUPAC name is N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-(triazol-1-yl)propyl]azepane-2-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-(triazol-1-yl)propyl]azepane-2-carboxamide
PubChem CID72992281
Molecular FormulaC21H36ClN5O5S
Molecular Weight506.07 g/mol
Exact Mass505.21
IUPAC NameN-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-(triazol-1-yl)propyl]azepane-2-carboxamide
SMILESCSC1OC(C(NC(=O)C2CCC(CCCn3ccnn3)CCN2)C(C)Cl)C(O)C(O)C1O
InChIInChI=1S/C21H36ClN5O5S/c1-12(22)15(19-17(29)16(28)18(30)21(32-19)33-2)25-20(31)14-6-5-13(7-8-23-14)4-3-10-27-11-9-24-26-27/h9,11-19,21,23,28-30H,3-8,10H2,1-2H3,(H,25,31)
InChIKeyVXOYOSLRBZUBET-UHFFFAOYSA-N
XLogP0.10
TPSA141.76 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.07
LogP ≤ 50.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-(triazol-1-yl)propyl]azepane-2-carboxamide?
The IUPAC name of N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-(triazol-1-yl)propyl]azepane-2-carboxamide (CID 72992281) is N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-(triazol-1-yl)propyl]azepane-2-carboxamide.
What is the SMILES notation for N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-(triazol-1-yl)propyl]azepane-2-carboxamide?
The canonical SMILES for N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-(triazol-1-yl)propyl]azepane-2-carboxamide is CSC1OC(C(NC(=O)C2CCC(CCCn3ccnn3)CCN2)C(C)Cl)C(O)C(O)C1O.
What is the InChIKey of N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-(triazol-1-yl)propyl]azepane-2-carboxamide?
The InChIKey is VXOYOSLRBZUBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36ClN5O5S/c1-12(22)15(19-17(29)16(28)18(30)21(32-19)33-2)25-20(31)14-6-5-13(7-8-23-14)4-3-10-27-11-9-24-26-27/h9,11-19,21,23,28-30H,3-8,10H2,1-2H3,(H,25,31).
What are the key properties of N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-(triazol-1-yl)propyl]azepane-2-carboxamide?
N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-(triazol-1-yl)propyl]azepane-2-carboxamide has a molecular weight of 506.07 g/mol, XLogP of 0.10, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-(triazol-1-yl)propyl]azepane-2-carboxamide is sourced from PubChem (CID 72992281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).