2-amino-6-[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide

C23H20ClN5O2S — CID 45353990

IUPAC2-amino-6-[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide
SMILESCC(Sc1nc(N)c(C(=O)Nc2ccccc2)cc1C#N)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C23H20ClN5O2S/c1-14(21(30)27-13-15-7-5-6-10-19(15)24)32-23-16(12-25)11-18(20(26)29-23)22(31)28-17-8-3-2-4-9-17/h2-11,14H,13H2,1H3,(H2,26,29)(H,27,30)(H,28,31)
InChIKeyKEGWSETULRBWFJ-UHFFFAOYSA-N
MW465.97 g/mol
LogP4.24
Rot. Bonds7

About 2-amino-6-[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide

2-amino-6-[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide (PubChem CID 45353990) has the molecular formula C23H20ClN5O2S and a molecular weight of 465.97 g/mol. Its IUPAC name is 2-amino-6-[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-6-[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide
PubChem CID45353990
Molecular FormulaC23H20ClN5O2S
Molecular Weight465.97 g/mol
Exact Mass465.10
IUPAC Name2-amino-6-[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide
SMILESCC(Sc1nc(N)c(C(=O)Nc2ccccc2)cc1C#N)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C23H20ClN5O2S/c1-14(21(30)27-13-15-7-5-6-10-19(15)24)32-23-16(12-25)11-18(20(26)29-23)22(31)28-17-8-3-2-4-9-17/h2-11,14H,13H2,1H3,(H2,26,29)(H,27,30)(H,28,31)
InChIKeyKEGWSETULRBWFJ-UHFFFAOYSA-N
XLogP4.24
TPSA120.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.97
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide?
The IUPAC name of 2-amino-6-[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide (CID 45353990) is 2-amino-6-[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide.
What is the SMILES notation for 2-amino-6-[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide?
The canonical SMILES for 2-amino-6-[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide is CC(Sc1nc(N)c(C(=O)Nc2ccccc2)cc1C#N)C(=O)NCc1ccccc1Cl.
What is the InChIKey of 2-amino-6-[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide?
The InChIKey is KEGWSETULRBWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O2S/c1-14(21(30)27-13-15-7-5-6-10-19(15)24)32-23-16(12-25)11-18(20(26)29-23)22(31)28-17-8-3-2-4-9-17/h2-11,14H,13H2,1H3,(H2,26,29)(H,27,30)(H,28,31).
What are the key properties of 2-amino-6-[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide?
2-amino-6-[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide has a molecular weight of 465.97 g/mol, XLogP of 4.24, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-5-cyano-N-phenylpyridine-3-carboxamide is sourced from PubChem (CID 45353990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).