2-[4-[[(2S)-2-(5-methyl-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]methyl]phenoxy]benzamide

C21H22N4O2S — CID 175807312

IUPAC2-[4-[[(2S)-2-(5-methyl-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]methyl]phenoxy]benzamide
SMILESCc1nc([C@@H]2CCCN2Cc2ccc(Oc3ccccc3C(N)=O)cc2)ns1
InChIInChI=1S/C21H22N4O2S/c1-14-23-21(24-28-14)18-6-4-12-25(18)13-15-8-10-16(11-9-15)27-19-7-3-2-5-17(19)20(22)26/h2-3,5,7-11,18H,4,6,12-13H2,1H3,(H2,22,26)/t18-/m0/s1
InChIKeySKIZUWMSUCQCJU-SFHVURJKSA-N
MW394.50 g/mol
LogP4.07
Rot. Bonds6

About 2-[4-[[(2S)-2-(5-methyl-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]methyl]phenoxy]benzamide

2-[4-[[(2S)-2-(5-methyl-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]methyl]phenoxy]benzamide (PubChem CID 175807312) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-[4-[[(2S)-2-(5-methyl-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]methyl]phenoxy]benzamide.

Molecular Properties

Compound Name2-[4-[[(2S)-2-(5-methyl-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]methyl]phenoxy]benzamide
PubChem CID175807312
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name2-[4-[[(2S)-2-(5-methyl-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]methyl]phenoxy]benzamide
SMILESCc1nc([C@@H]2CCCN2Cc2ccc(Oc3ccccc3C(N)=O)cc2)ns1
InChIInChI=1S/C21H22N4O2S/c1-14-23-21(24-28-14)18-6-4-12-25(18)13-15-8-10-16(11-9-15)27-19-7-3-2-5-17(19)20(22)26/h2-3,5,7-11,18H,4,6,12-13H2,1H3,(H2,22,26)/t18-/m0/s1
InChIKeySKIZUWMSUCQCJU-SFHVURJKSA-N
XLogP4.07
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[2-(3-methoxy-1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]phenoxy]benzamide
CID 175807262
2-[4-[[2-(1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]methyl]phenoxy]-3-fluorobenzamide
CID 175807300
4-[4-[[(2R)-2-(1,5-dimethylpyrazol-4-yl)pyrrolidin-1-yl]methyl]phenoxy]benzamide
CID 175807196
2-[1-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide
CID 110084624
(2S,3S)-3-hydroxy-1-[(4-methoxyphenyl)methyl]piperidine-2-carboxamide
CID 102386977
4-[[(2R)-2-phenylpyrrolidin-1-yl]methyl]benzamide
CID 51476383
3-(18F)fluoro-4-[4-[[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenoxy](18F)benzamide
CID 134819949
(2R)-1-benzyl-2-(2,6-dimethoxyphenyl)pyrrolidine
CID 124500714
4-[4-[[2-(2,5-dimethyltriazol-4-yl)pyrrolidin-1-yl]methyl]-2-fluorophenoxy]benzamide
CID 134540621
N-benzyl-2-[1-[(4-ethoxyphenyl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide
CID 175660224
2-[(2S)-1-[[4-(2-methoxyphenyl)phenyl]methyl]piperidin-2-yl]-N,N,4-trimethylpyrimidine-5-carboxamide
CID 92639894
2-[4-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]phenyl]benzoic acid
CID 124964684

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2S)-2-(5-methyl-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]methyl]phenoxy]benzamide?
The IUPAC name of 2-[4-[[(2S)-2-(5-methyl-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]methyl]phenoxy]benzamide (CID 175807312) is 2-[4-[[(2S)-2-(5-methyl-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]methyl]phenoxy]benzamide.
What is the SMILES notation for 2-[4-[[(2S)-2-(5-methyl-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]methyl]phenoxy]benzamide?
The canonical SMILES for 2-[4-[[(2S)-2-(5-methyl-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]methyl]phenoxy]benzamide is Cc1nc([C@@H]2CCCN2Cc2ccc(Oc3ccccc3C(N)=O)cc2)ns1.
What is the InChIKey of 2-[4-[[(2S)-2-(5-methyl-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]methyl]phenoxy]benzamide?
The InChIKey is SKIZUWMSUCQCJU-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-14-23-21(24-28-14)18-6-4-12-25(18)13-15-8-10-16(11-9-15)27-19-7-3-2-5-17(19)20(22)26/h2-3,5,7-11,18H,4,6,12-13H2,1H3,(H2,22,26)/t18-/m0/s1.
What are the key properties of 2-[4-[[(2S)-2-(5-methyl-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]methyl]phenoxy]benzamide?
2-[4-[[(2S)-2-(5-methyl-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]methyl]phenoxy]benzamide has a molecular weight of 394.50 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2S)-2-(5-methyl-1,2,4-thiadiazol-3-yl)pyrrolidin-1-yl]methyl]phenoxy]benzamide is sourced from PubChem (CID 175807312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).