2-chloro-N-[5-methyl-3-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]-1,3-thiazol-2-ylidene]benzamide

C20H19ClN4O2S — CID 93305815

IUPAC2-chloro-N-[5-methyl-3-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]-1,3-thiazol-2-ylidene]benzamide
SMILESCc1cn([C@@H](C)C(=O)NCc2ccccn2)/c(=N/C(=O)c2ccccc2Cl)s1
InChIInChI=1S/C20H19ClN4O2S/c1-13-12-25(14(2)18(26)23-11-15-7-5-6-10-22-15)20(28-13)24-19(27)16-8-3-4-9-17(16)21/h3-10,12,14H,11H2,1-2H3,(H,23,26)/b24-20-/t14-/m0/s1
InChIKeyLIDSVGDONXTYJJ-PNRGMXNKSA-N
MW414.92 g/mol
LogP3.52
Rot. Bonds5

About 2-chloro-N-[5-methyl-3-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]-1,3-thiazol-2-ylidene]benzamide

2-chloro-N-[5-methyl-3-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]-1,3-thiazol-2-ylidene]benzamide (PubChem CID 93305815) has the molecular formula C20H19ClN4O2S and a molecular weight of 414.92 g/mol. Its IUPAC name is 2-chloro-N-[5-methyl-3-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]-1,3-thiazol-2-ylidene]benzamide.

Molecular Properties

Compound Name2-chloro-N-[5-methyl-3-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]-1,3-thiazol-2-ylidene]benzamide
PubChem CID93305815
Molecular FormulaC20H19ClN4O2S
Molecular Weight414.92 g/mol
Exact Mass414.09
IUPAC Name2-chloro-N-[5-methyl-3-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]-1,3-thiazol-2-ylidene]benzamide
SMILESCc1cn([C@@H](C)C(=O)NCc2ccccn2)/c(=N/C(=O)c2ccccc2Cl)s1
InChIInChI=1S/C20H19ClN4O2S/c1-13-12-25(14(2)18(26)23-11-15-7-5-6-10-22-15)20(28-13)24-19(27)16-8-3-4-9-17(16)21/h3-10,12,14H,11H2,1-2H3,(H,23,26)/b24-20-/t14-/m0/s1
InChIKeyLIDSVGDONXTYJJ-PNRGMXNKSA-N
XLogP3.52
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.92
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dichloro-N-[3-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-1,3-thiazol-2-ylidene]benzamide
CID 93306605
2-(methylamino)-N-(pyridin-2-ylmethyl)propanamide
CID 62637273
(2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxo-4-(pyridin-2-ylmethylamino)butanoic acid
CID 126386032
3,4-dimethoxy-N-[3-[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-5-methyl-1,3-thiazol-2-ylidene]benzamide
CID 93306496
2,3-dichloro-N-(pyridin-2-ylmethyl)benzamide
CID 1247422
2-ethyl-N-(pyridin-2-ylmethyl)butanamide
CID 5055685
4-methyl-N-[3-[1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide
CID 142713381
2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 122279906
2-methyl-N-[2-(pyridin-2-ylmethylcarbamoylamino)ethyl]propanamide
CID 47126081
(2S)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)propanamide
CID 28771750
(2R)-2-acetamido-3-methyl-N-(pyridin-2-ylmethyl)butanamide
CID 35511470
N-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl]-2-(2-methylimidazol-1-yl)propanamide
CID 56750539

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-methyl-3-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]-1,3-thiazol-2-ylidene]benzamide?
The IUPAC name of 2-chloro-N-[5-methyl-3-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]-1,3-thiazol-2-ylidene]benzamide (CID 93305815) is 2-chloro-N-[5-methyl-3-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]-1,3-thiazol-2-ylidene]benzamide.
What is the SMILES notation for 2-chloro-N-[5-methyl-3-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]-1,3-thiazol-2-ylidene]benzamide?
The canonical SMILES for 2-chloro-N-[5-methyl-3-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]-1,3-thiazol-2-ylidene]benzamide is Cc1cn([C@@H](C)C(=O)NCc2ccccn2)/c(=N/C(=O)c2ccccc2Cl)s1.
What is the InChIKey of 2-chloro-N-[5-methyl-3-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]-1,3-thiazol-2-ylidene]benzamide?
The InChIKey is LIDSVGDONXTYJJ-PNRGMXNKSA-N. The full InChI is InChI=1S/C20H19ClN4O2S/c1-13-12-25(14(2)18(26)23-11-15-7-5-6-10-22-15)20(28-13)24-19(27)16-8-3-4-9-17(16)21/h3-10,12,14H,11H2,1-2H3,(H,23,26)/b24-20-/t14-/m0/s1.
What are the key properties of 2-chloro-N-[5-methyl-3-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]-1,3-thiazol-2-ylidene]benzamide?
2-chloro-N-[5-methyl-3-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]-1,3-thiazol-2-ylidene]benzamide has a molecular weight of 414.92 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-methyl-3-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]-1,3-thiazol-2-ylidene]benzamide is sourced from PubChem (CID 93305815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).