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

C15H21ClN2O5S — CID 12881778

IUPACN-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyridine-4-carboxamide
SMILESCSC1OC(C(NC(=O)c2ccncc2)C(C)Cl)C(O)C(O)C1O
InChIInChI=1S/C15H21ClN2O5S/c1-7(16)9(18-14(22)8-3-5-17-6-4-8)13-11(20)10(19)12(21)15(23-13)24-2/h3-7,9-13,15,19-21H,1-2H3,(H,18,22)
InChIKeyGMWCMLPCWOPNBY-UHFFFAOYSA-N
MW376.86 g/mol
LogP-0.02
Rot. Bonds5

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

N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyridine-4-carboxamide (PubChem CID 12881778) has the molecular formula C15H21ClN2O5S and a molecular weight of 376.86 g/mol. Its IUPAC name is N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyridine-4-carboxamide
PubChem CID12881778
Molecular FormulaC15H21ClN2O5S
Molecular Weight376.86 g/mol
Exact Mass376.09
IUPAC NameN-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyridine-4-carboxamide
SMILESCSC1OC(C(NC(=O)c2ccncc2)C(C)Cl)C(O)C(O)C1O
InChIInChI=1S/C15H21ClN2O5S/c1-7(16)9(18-14(22)8-3-5-17-6-4-8)13-11(20)10(19)12(21)15(23-13)24-2/h3-7,9-13,15,19-21H,1-2H3,(H,18,22)
InChIKeyGMWCMLPCWOPNBY-UHFFFAOYSA-N
XLogP-0.02
TPSA111.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.86
LogP ≤ 5-0.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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]pyridine-4-carboxamide?
The IUPAC name of N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyridine-4-carboxamide (CID 12881778) is N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyridine-4-carboxamide?
The canonical SMILES for N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyridine-4-carboxamide is CSC1OC(C(NC(=O)c2ccncc2)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]pyridine-4-carboxamide?
The InChIKey is GMWCMLPCWOPNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O5S/c1-7(16)9(18-14(22)8-3-5-17-6-4-8)13-11(20)10(19)12(21)15(23-13)24-2/h3-7,9-13,15,19-21H,1-2H3,(H,18,22).
What are the key properties of N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyridine-4-carboxamide?
N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyridine-4-carboxamide has a molecular weight of 376.86 g/mol, XLogP of -0.02, 5 rotatable bonds, 4 hydrogen bond donors, and 7 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]pyridine-4-carboxamide is sourced from PubChem (CID 12881778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).