3,4-dichloro-N-[3-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-1,3-thiazol-2-ylidene]benzamide

C20H18Cl2N4O2S — CID 93306605

IUPAC3,4-dichloro-N-[3-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-1,3-thiazol-2-ylidene]benzamide
SMILESCC[C@@H](C(=O)NCc1ccccn1)n1ccs/c1=N\C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H18Cl2N4O2S/c1-2-17(19(28)24-12-14-5-3-4-8-23-14)26-9-10-29-20(26)25-18(27)13-6-7-15(21)16(22)11-13/h3-11,17H,2,12H2,1H3,(H,24,28)/b25-20-/t17-/m0/s1
InChIKeyXLQBYPRDAPOZKR-MQPOEVEDSA-N
MW449.36 g/mol
LogP4.26
Rot. Bonds6

About 3,4-dichloro-N-[3-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-1,3-thiazol-2-ylidene]benzamide

3,4-dichloro-N-[3-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-1,3-thiazol-2-ylidene]benzamide (PubChem CID 93306605) has the molecular formula C20H18Cl2N4O2S and a molecular weight of 449.36 g/mol. Its IUPAC name is 3,4-dichloro-N-[3-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-1,3-thiazol-2-ylidene]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[3-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-1,3-thiazol-2-ylidene]benzamide
PubChem CID93306605
Molecular FormulaC20H18Cl2N4O2S
Molecular Weight449.36 g/mol
Exact Mass448.05
IUPAC Name3,4-dichloro-N-[3-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-1,3-thiazol-2-ylidene]benzamide
SMILESCC[C@@H](C(=O)NCc1ccccn1)n1ccs/c1=N\C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H18Cl2N4O2S/c1-2-17(19(28)24-12-14-5-3-4-8-23-14)26-9-10-29-20(26)25-18(27)13-6-7-15(21)16(22)11-13/h3-11,17H,2,12H2,1H3,(H,24,28)/b25-20-/t17-/m0/s1
InChIKeyXLQBYPRDAPOZKR-MQPOEVEDSA-N
XLogP4.26
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.36
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[3-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-1,3-thiazol-2-ylidene]benzamide?
The IUPAC name of 3,4-dichloro-N-[3-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-1,3-thiazol-2-ylidene]benzamide (CID 93306605) is 3,4-dichloro-N-[3-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-1,3-thiazol-2-ylidene]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[3-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-1,3-thiazol-2-ylidene]benzamide?
The canonical SMILES for 3,4-dichloro-N-[3-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-1,3-thiazol-2-ylidene]benzamide is CC[C@@H](C(=O)NCc1ccccn1)n1ccs/c1=N\C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[3-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-1,3-thiazol-2-ylidene]benzamide?
The InChIKey is XLQBYPRDAPOZKR-MQPOEVEDSA-N. The full InChI is InChI=1S/C20H18Cl2N4O2S/c1-2-17(19(28)24-12-14-5-3-4-8-23-14)26-9-10-29-20(26)25-18(27)13-6-7-15(21)16(22)11-13/h3-11,17H,2,12H2,1H3,(H,24,28)/b25-20-/t17-/m0/s1.
What are the key properties of 3,4-dichloro-N-[3-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-1,3-thiazol-2-ylidene]benzamide?
3,4-dichloro-N-[3-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-1,3-thiazol-2-ylidene]benzamide has a molecular weight of 449.36 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[3-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-1,3-thiazol-2-ylidene]benzamide is sourced from PubChem (CID 93306605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).