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

C21H25ClN4O4S — CID 91556783

IUPAC(2S)-2-[4-(2-chlorophenoxy)-2-hydroxypyrrol-1-yl]-N-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]-4-methylpentanamide
SMILESCOCCc1nsc(NC(=O)[C@H](CC(C)C)n2cc(Oc3ccccc3Cl)cc2O)n1
InChIInChI=1S/C21H25ClN4O4S/c1-13(2)10-16(20(28)24-21-23-18(25-31-21)8-9-29-3)26-12-14(11-19(26)27)30-17-7-5-4-6-15(17)22/h4-7,11-13,16,27H,8-10H2,1-3H3,(H,23,24,25,28)/t16-/m0/s1
InChIKeyJWNQGPYNBUMAQE-INIZCTEOSA-N
MW464.98 g/mol
LogP4.91
Rot. Bonds10

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

(2S)-2-[4-(2-chlorophenoxy)-2-hydroxypyrrol-1-yl]-N-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]-4-methylpentanamide (PubChem CID 91556783) has the molecular formula C21H25ClN4O4S and a molecular weight of 464.98 g/mol. Its IUPAC name is (2S)-2-[4-(2-chlorophenoxy)-2-hydroxypyrrol-1-yl]-N-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[4-(2-chlorophenoxy)-2-hydroxypyrrol-1-yl]-N-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]-4-methylpentanamide
PubChem CID91556783
Molecular FormulaC21H25ClN4O4S
Molecular Weight464.98 g/mol
Exact Mass464.13
IUPAC Name(2S)-2-[4-(2-chlorophenoxy)-2-hydroxypyrrol-1-yl]-N-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]-4-methylpentanamide
SMILESCOCCc1nsc(NC(=O)[C@H](CC(C)C)n2cc(Oc3ccccc3Cl)cc2O)n1
InChIInChI=1S/C21H25ClN4O4S/c1-13(2)10-16(20(28)24-21-23-18(25-31-21)8-9-29-3)26-12-14(11-19(26)27)30-17-7-5-4-6-15(17)22/h4-7,11-13,16,27H,8-10H2,1-3H3,(H,23,24,25,28)/t16-/m0/s1
InChIKeyJWNQGPYNBUMAQE-INIZCTEOSA-N
XLogP4.91
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.98
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-[4-(2-chlorophenoxy)-2-hydroxypyrrol-1-yl]-N-(3-ethyl-1,2,4-thiadiazol-5-yl)-4-methylpentanamide
CID 90811065
(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
3-cyclopentyl-2-(2-hydroxy-4-methoxypyrrol-1-yl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)propanamide
CID 91100751
N-[4-[[[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]phenyl]acetamide
CID 133370141
2-(2-chlorophenoxy)-N-(2-methoxyethoxy)propanamide
CID 79676776
(2S)-2-(2-chlorophenoxy)-N-(3-methoxypropyl)propanamide
CID 42561381
4-[[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]amino]-5-phenylpentanoic acid
CID 122064209
1-(4-chloro-3-fluorophenyl)-2-[[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]amino]ethanol
CID 133430861
3-(2-methoxyethyl)-N-[2-(4-phenyltriazol-1-yl)ethyl]-1,2,4-thiadiazol-5-amine
CID 136574002
(2R)-2-(2-chlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]propanamide
CID 92674399
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2-chlorophenoxy)-2-hydroxypyrrol-1-yl]-N-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]-4-methylpentanamide?
The IUPAC name of (2S)-2-[4-(2-chlorophenoxy)-2-hydroxypyrrol-1-yl]-N-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]-4-methylpentanamide (CID 91556783) is (2S)-2-[4-(2-chlorophenoxy)-2-hydroxypyrrol-1-yl]-N-[3-(2-methoxyethyl)-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-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[4-(2-chlorophenoxy)-2-hydroxypyrrol-1-yl]-N-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]-4-methylpentanamide is COCCc1nsc(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-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]-4-methylpentanamide?
The InChIKey is JWNQGPYNBUMAQE-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25ClN4O4S/c1-13(2)10-16(20(28)24-21-23-18(25-31-21)8-9-29-3)26-12-14(11-19(26)27)30-17-7-5-4-6-15(17)22/h4-7,11-13,16,27H,8-10H2,1-3H3,(H,23,24,25,28)/t16-/m0/s1.
What are the key properties of (2S)-2-[4-(2-chlorophenoxy)-2-hydroxypyrrol-1-yl]-N-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]-4-methylpentanamide?
(2S)-2-[4-(2-chlorophenoxy)-2-hydroxypyrrol-1-yl]-N-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]-4-methylpentanamide has a molecular weight of 464.98 g/mol, XLogP of 4.91, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2-chlorophenoxy)-2-hydroxypyrrol-1-yl]-N-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]-4-methylpentanamide is sourced from PubChem (CID 91556783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).