(2S)-2-[4-(2-chlorophenoxy)-2-hydroxypyrrol-1-yl]-N-(3-ethyl-1,2,4-thiadiazol-5-yl)-4-methylpentanamide

C20H23ClN4O3S — CID 90811065

IUPAC(2S)-2-[4-(2-chlorophenoxy)-2-hydroxypyrrol-1-yl]-N-(3-ethyl-1,2,4-thiadiazol-5-yl)-4-methylpentanamide
SMILESCCc1nsc(NC(=O)[C@H](CC(C)C)n2cc(Oc3ccccc3Cl)cc2O)n1
InChIInChI=1S/C20H23ClN4O3S/c1-4-17-22-20(29-24-17)23-19(27)15(9-12(2)3)25-11-13(10-18(25)26)28-16-8-6-5-7-14(16)21/h5-8,10-12,15,26H,4,9H2,1-3H3,(H,22,23,24,27)/t15-/m0/s1
InChIKeyKZYMCYSGVJLWCZ-HNNXBMFYSA-N
MW434.95 g/mol
LogP5.28
Rot. Bonds8

About (2S)-2-[4-(2-chlorophenoxy)-2-hydroxypyrrol-1-yl]-N-(3-ethyl-1,2,4-thiadiazol-5-yl)-4-methylpentanamide

(2S)-2-[4-(2-chlorophenoxy)-2-hydroxypyrrol-1-yl]-N-(3-ethyl-1,2,4-thiadiazol-5-yl)-4-methylpentanamide (PubChem CID 90811065) has the molecular formula C20H23ClN4O3S and a molecular weight of 434.95 g/mol. Its IUPAC name is (2S)-2-[4-(2-chlorophenoxy)-2-hydroxypyrrol-1-yl]-N-(3-ethyl-1,2,4-thiadiazol-5-yl)-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[4-(2-chlorophenoxy)-2-hydroxypyrrol-1-yl]-N-(3-ethyl-1,2,4-thiadiazol-5-yl)-4-methylpentanamide
PubChem CID90811065
Molecular FormulaC20H23ClN4O3S
Molecular Weight434.95 g/mol
Exact Mass434.12
IUPAC Name(2S)-2-[4-(2-chlorophenoxy)-2-hydroxypyrrol-1-yl]-N-(3-ethyl-1,2,4-thiadiazol-5-yl)-4-methylpentanamide
SMILESCCc1nsc(NC(=O)[C@H](CC(C)C)n2cc(Oc3ccccc3Cl)cc2O)n1
InChIInChI=1S/C20H23ClN4O3S/c1-4-17-22-20(29-24-17)23-19(27)15(9-12(2)3)25-11-13(10-18(25)26)28-16-8-6-5-7-14(16)21/h5-8,10-12,15,26H,4,9H2,1-3H3,(H,22,23,24,27)/t15-/m0/s1
InChIKeyKZYMCYSGVJLWCZ-HNNXBMFYSA-N
XLogP5.28
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.95
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[4-(2-chlorophenoxy)-2-hydroxypyrrol-1-yl]-N-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]-4-methylpentanamide
CID 91556783
(2S)-2-[4-(2,3-dichlorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-4-methylpentanamide
CID 90884135
(2R)-2-(2-chlorophenoxy)-N-[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]propanamide
CID 42414828
(2S)-2-[4-(2,3-dichlorophenoxy)-2-hydroxypyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-(oxan-2-yl)propanamide
CID 91040216
2-[3-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenyl]-N-(3-ethyl-1,2,4-thiadiazol-5-yl)acetamide
CID 142087710
N-(1-amino-4-methylpentan-2-yl)-2-(2-chlorophenoxy)propanamide;hydrochloride
CID 119586798
(2-chlorophenyl) (2S)-2-(methylamino)propanoate
CID 175000753
3-ethyl-N-[4-(2-ethylsulfonylphenoxy)phenyl]-1,2,4-thiadiazol-5-amine
CID 133428386
(2R)-2-(2-chlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide
CID 92674399
2-chloro-5-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]benzoic acid
CID 65272830
N-[4-(2-chlorophenoxy)phenyl]-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
CID 38808612
2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-(3-hydroxypropyl)pyrazol-3-yl]-4-methylpentanamide
CID 129016863

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2-chlorophenoxy)-2-hydroxypyrrol-1-yl]-N-(3-ethyl-1,2,4-thiadiazol-5-yl)-4-methylpentanamide?
The IUPAC name of (2S)-2-[4-(2-chlorophenoxy)-2-hydroxypyrrol-1-yl]-N-(3-ethyl-1,2,4-thiadiazol-5-yl)-4-methylpentanamide (CID 90811065) is (2S)-2-[4-(2-chlorophenoxy)-2-hydroxypyrrol-1-yl]-N-(3-ethyl-1,2,4-thiadiazol-5-yl)-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[4-(2-chlorophenoxy)-2-hydroxypyrrol-1-yl]-N-(3-ethyl-1,2,4-thiadiazol-5-yl)-4-methylpentanamide?
The canonical SMILES for (2S)-2-[4-(2-chlorophenoxy)-2-hydroxypyrrol-1-yl]-N-(3-ethyl-1,2,4-thiadiazol-5-yl)-4-methylpentanamide is CCc1nsc(NC(=O)[C@H](CC(C)C)n2cc(Oc3ccccc3Cl)cc2O)n1.
What is the InChIKey of (2S)-2-[4-(2-chlorophenoxy)-2-hydroxypyrrol-1-yl]-N-(3-ethyl-1,2,4-thiadiazol-5-yl)-4-methylpentanamide?
The InChIKey is KZYMCYSGVJLWCZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23ClN4O3S/c1-4-17-22-20(29-24-17)23-19(27)15(9-12(2)3)25-11-13(10-18(25)26)28-16-8-6-5-7-14(16)21/h5-8,10-12,15,26H,4,9H2,1-3H3,(H,22,23,24,27)/t15-/m0/s1.
What are the key properties of (2S)-2-[4-(2-chlorophenoxy)-2-hydroxypyrrol-1-yl]-N-(3-ethyl-1,2,4-thiadiazol-5-yl)-4-methylpentanamide?
(2S)-2-[4-(2-chlorophenoxy)-2-hydroxypyrrol-1-yl]-N-(3-ethyl-1,2,4-thiadiazol-5-yl)-4-methylpentanamide has a molecular weight of 434.95 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2-chlorophenoxy)-2-hydroxypyrrol-1-yl]-N-(3-ethyl-1,2,4-thiadiazol-5-yl)-4-methylpentanamide is sourced from PubChem (CID 90811065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).