3-[4-(2,5-dimethyl-1,2,4-triazol-3-yl)phenoxy]-5-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)oxy-N-(1,3-thiazol-2-yl)benzamide

C27H28N6O4S — CID 87220925

IUPAC3-[4-(2,5-dimethyl-1,2,4-triazol-3-yl)phenoxy]-5-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)oxy-N-(1,3-thiazol-2-yl)benzamide
SMILESCc1nc(-c2ccc(Oc3cc(OC4CCN(C(C)C)C4=O)cc(C(=O)Nc4nccs4)c3)cc2)n(C)n1
InChIInChI=1S/C27H28N6O4S/c1-16(2)33-11-9-23(26(33)35)37-22-14-19(25(34)30-27-28-10-12-38-27)13-21(15-22)36-20-7-5-18(6-8-20)24-29-17(3)31-32(24)4/h5-8,10,12-16,23H,9,11H2,1-4H3,(H,28,30,34)
InChIKeyFIWUPZFCRBOSON-UHFFFAOYSA-N
MW532.63 g/mol
LogP4.68
Rot. Bonds8

About 3-[4-(2,5-dimethyl-1,2,4-triazol-3-yl)phenoxy]-5-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)oxy-N-(1,3-thiazol-2-yl)benzamide

3-[4-(2,5-dimethyl-1,2,4-triazol-3-yl)phenoxy]-5-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)oxy-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 87220925) has the molecular formula C27H28N6O4S and a molecular weight of 532.63 g/mol. Its IUPAC name is 3-[4-(2,5-dimethyl-1,2,4-triazol-3-yl)phenoxy]-5-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)oxy-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-[4-(2,5-dimethyl-1,2,4-triazol-3-yl)phenoxy]-5-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)oxy-N-(1,3-thiazol-2-yl)benzamide
PubChem CID87220925
Molecular FormulaC27H28N6O4S
Molecular Weight532.63 g/mol
Exact Mass532.19
IUPAC Name3-[4-(2,5-dimethyl-1,2,4-triazol-3-yl)phenoxy]-5-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)oxy-N-(1,3-thiazol-2-yl)benzamide
SMILESCc1nc(-c2ccc(Oc3cc(OC4CCN(C(C)C)C4=O)cc(C(=O)Nc4nccs4)c3)cc2)n(C)n1
InChIInChI=1S/C27H28N6O4S/c1-16(2)33-11-9-23(26(33)35)37-22-14-19(25(34)30-27-28-10-12-38-27)13-21(15-22)36-20-7-5-18(6-8-20)24-29-17(3)31-32(24)4/h5-8,10,12-16,23H,9,11H2,1-4H3,(H,28,30,34)
InChIKeyFIWUPZFCRBOSON-UHFFFAOYSA-N
XLogP4.68
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.63
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[4-(2,5-dimethyl-1,2,4-triazol-3-yl)phenoxy]-5-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)oxy-N-(1,3-thiazol-2-yl)benzamide with MolForge

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Related Compounds

3-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1,3-thiazol-2-yl)benzamide
CID 73426769
3-[(2S)-1-methoxypropan-2-yl]oxy-5-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzamide
CID 73426874
3-(1-methoxypropan-2-yloxy)-5-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-N-(1,3-thiazol-2-yl)benzamide
CID 72992298
4-(4-methylphenoxy)-N-(1,3-thiazol-2-yl)benzamide
CID 16651068
3-[4-(4-hydroxypiperidine-1-carbonyl)phenoxy]-5-propoxy-N-(1,3-thiazol-2-yl)benzamide
CID 87417330
N-(4-formyl-1,3-thiazol-2-yl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzamide
CID 88592702
3-(piperidin-4-ylmethoxy)-5-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzamide
CID 73426369
2-[[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzoyl]amino]-1,3-thiazole-4-carboxamide
CID 87220929
3-[4-[4-(2-nitrosoethyl)piperazine-1-carbonyl]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
CID 143092357
3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 50914586
N-(1,3-benzothiazol-2-yl)-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzamide
CID 50915015
3-[4-[cyclopropylmethyl(methylsulfonyl)amino]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
CID 88935391

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,5-dimethyl-1,2,4-triazol-3-yl)phenoxy]-5-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)oxy-N-(1,3-thiazol-2-yl)benzamide?
The IUPAC name of 3-[4-(2,5-dimethyl-1,2,4-triazol-3-yl)phenoxy]-5-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)oxy-N-(1,3-thiazol-2-yl)benzamide (CID 87220925) is 3-[4-(2,5-dimethyl-1,2,4-triazol-3-yl)phenoxy]-5-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)oxy-N-(1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 3-[4-(2,5-dimethyl-1,2,4-triazol-3-yl)phenoxy]-5-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)oxy-N-(1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 3-[4-(2,5-dimethyl-1,2,4-triazol-3-yl)phenoxy]-5-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)oxy-N-(1,3-thiazol-2-yl)benzamide is Cc1nc(-c2ccc(Oc3cc(OC4CCN(C(C)C)C4=O)cc(C(=O)Nc4nccs4)c3)cc2)n(C)n1.
What is the InChIKey of 3-[4-(2,5-dimethyl-1,2,4-triazol-3-yl)phenoxy]-5-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)oxy-N-(1,3-thiazol-2-yl)benzamide?
The InChIKey is FIWUPZFCRBOSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O4S/c1-16(2)33-11-9-23(26(33)35)37-22-14-19(25(34)30-27-28-10-12-38-27)13-21(15-22)36-20-7-5-18(6-8-20)24-29-17(3)31-32(24)4/h5-8,10,12-16,23H,9,11H2,1-4H3,(H,28,30,34).
What are the key properties of 3-[4-(2,5-dimethyl-1,2,4-triazol-3-yl)phenoxy]-5-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)oxy-N-(1,3-thiazol-2-yl)benzamide?
3-[4-(2,5-dimethyl-1,2,4-triazol-3-yl)phenoxy]-5-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)oxy-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 532.63 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,5-dimethyl-1,2,4-triazol-3-yl)phenoxy]-5-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)oxy-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 87220925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).