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

C18H31ClN2O5S — CID 91190195

IUPACN-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-6-propyl-2,5-dihydro-1H-pyridine-6-carboxamide
SMILESCCCC1(C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O)CC=CCN1
InChIInChI=1S/C18H31ClN2O5S/c1-4-7-18(8-5-6-9-20-18)17(25)21-11(10(2)19)15-13(23)12(22)14(24)16(26-15)27-3/h5-6,10-16,20,22-24H,4,7-9H2,1-3H3,(H,21,25)
InChIKeyCEHVMWQCRIEERQ-UHFFFAOYSA-N
MW422.98 g/mol
LogP0.36
Rot. Bonds7

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

N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-6-propyl-2,5-dihydro-1H-pyridine-6-carboxamide (PubChem CID 91190195) has the molecular formula C18H31ClN2O5S and a molecular weight of 422.98 g/mol. Its IUPAC name is N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-6-propyl-2,5-dihydro-1H-pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-6-propyl-2,5-dihydro-1H-pyridine-6-carboxamide
PubChem CID91190195
Molecular FormulaC18H31ClN2O5S
Molecular Weight422.98 g/mol
Exact Mass422.16
IUPAC NameN-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-6-propyl-2,5-dihydro-1H-pyridine-6-carboxamide
SMILESCCCC1(C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O)CC=CCN1
InChIInChI=1S/C18H31ClN2O5S/c1-4-7-18(8-5-6-9-20-18)17(25)21-11(10(2)19)15-13(23)12(22)14(24)16(26-15)27-3/h5-6,10-16,20,22-24H,4,7-9H2,1-3H3,(H,21,25)
InChIKeyCEHVMWQCRIEERQ-UHFFFAOYSA-N
XLogP0.36
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.98
LogP ≤ 50.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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]-6-propyl-2,5-dihydro-1H-pyridine-6-carboxamide?
The IUPAC name of N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-6-propyl-2,5-dihydro-1H-pyridine-6-carboxamide (CID 91190195) is N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-6-propyl-2,5-dihydro-1H-pyridine-6-carboxamide.
What is the SMILES notation for N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-6-propyl-2,5-dihydro-1H-pyridine-6-carboxamide?
The canonical SMILES for N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-6-propyl-2,5-dihydro-1H-pyridine-6-carboxamide is CCCC1(C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O)CC=CCN1.
What is the InChIKey of N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-6-propyl-2,5-dihydro-1H-pyridine-6-carboxamide?
The InChIKey is CEHVMWQCRIEERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31ClN2O5S/c1-4-7-18(8-5-6-9-20-18)17(25)21-11(10(2)19)15-13(23)12(22)14(24)16(26-15)27-3/h5-6,10-16,20,22-24H,4,7-9H2,1-3H3,(H,21,25).
What are the key properties of N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-6-propyl-2,5-dihydro-1H-pyridine-6-carboxamide?
N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-6-propyl-2,5-dihydro-1H-pyridine-6-carboxamide has a molecular weight of 422.98 g/mol, XLogP of 0.36, 7 rotatable bonds, 5 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]-6-propyl-2,5-dihydro-1H-pyridine-6-carboxamide is sourced from PubChem (CID 91190195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).