5-[N-[(R)-tert-butylsulfinyl]-C-(2-cyclopropylethyl)carbonimidoyl]pyridine-2-carboxamide

C16H23N3O2S — CID 126665869

IUPAC5-[N-[(R)-tert-butylsulfinyl]-C-(2-cyclopropylethyl)carbonimidoyl]pyridine-2-carboxamide
SMILESCC(C)(C)[S@@](=O)N=C(CCC1CC1)c1ccc(C(N)=O)nc1
InChIInChI=1S/C16H23N3O2S/c1-16(2,3)22(21)19-13(8-6-11-4-5-11)12-7-9-14(15(17)20)18-10-12/h7,9-11H,4-6,8H2,1-3H3,(H2,17,20)/t22-/m1/s1
InChIKeyJMXBRKVVSMRJQP-JOCHJYFZSA-N
MW321.45 g/mol
LogP2.62
Rot. Bonds6

About 5-[N-[(R)-tert-butylsulfinyl]-C-(2-cyclopropylethyl)carbonimidoyl]pyridine-2-carboxamide

5-[N-[(R)-tert-butylsulfinyl]-C-(2-cyclopropylethyl)carbonimidoyl]pyridine-2-carboxamide (PubChem CID 126665869) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 5-[N-[(R)-tert-butylsulfinyl]-C-(2-cyclopropylethyl)carbonimidoyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[N-[(R)-tert-butylsulfinyl]-C-(2-cyclopropylethyl)carbonimidoyl]pyridine-2-carboxamide
PubChem CID126665869
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name5-[N-[(R)-tert-butylsulfinyl]-C-(2-cyclopropylethyl)carbonimidoyl]pyridine-2-carboxamide
SMILESCC(C)(C)[S@@](=O)N=C(CCC1CC1)c1ccc(C(N)=O)nc1
InChIInChI=1S/C16H23N3O2S/c1-16(2,3)22(21)19-13(8-6-11-4-5-11)12-7-9-14(15(17)20)18-10-12/h7,9-11H,4-6,8H2,1-3H3,(H2,17,20)/t22-/m1/s1
InChIKeyJMXBRKVVSMRJQP-JOCHJYFZSA-N
XLogP2.62
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[N-[(R)-tert-butylsulfinyl]-C-(2-cyclopropylethyl)carbonimidoyl]pyridine-2-carboxamide?
The IUPAC name of 5-[N-[(R)-tert-butylsulfinyl]-C-(2-cyclopropylethyl)carbonimidoyl]pyridine-2-carboxamide (CID 126665869) is 5-[N-[(R)-tert-butylsulfinyl]-C-(2-cyclopropylethyl)carbonimidoyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[N-[(R)-tert-butylsulfinyl]-C-(2-cyclopropylethyl)carbonimidoyl]pyridine-2-carboxamide?
The canonical SMILES for 5-[N-[(R)-tert-butylsulfinyl]-C-(2-cyclopropylethyl)carbonimidoyl]pyridine-2-carboxamide is CC(C)(C)[S@@](=O)N=C(CCC1CC1)c1ccc(C(N)=O)nc1.
What is the InChIKey of 5-[N-[(R)-tert-butylsulfinyl]-C-(2-cyclopropylethyl)carbonimidoyl]pyridine-2-carboxamide?
The InChIKey is JMXBRKVVSMRJQP-JOCHJYFZSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-16(2,3)22(21)19-13(8-6-11-4-5-11)12-7-9-14(15(17)20)18-10-12/h7,9-11H,4-6,8H2,1-3H3,(H2,17,20)/t22-/m1/s1.
What are the key properties of 5-[N-[(R)-tert-butylsulfinyl]-C-(2-cyclopropylethyl)carbonimidoyl]pyridine-2-carboxamide?
5-[N-[(R)-tert-butylsulfinyl]-C-(2-cyclopropylethyl)carbonimidoyl]pyridine-2-carboxamide has a molecular weight of 321.45 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N-[(R)-tert-butylsulfinyl]-C-(2-cyclopropylethyl)carbonimidoyl]pyridine-2-carboxamide is sourced from PubChem (CID 126665869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).