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

C25H25N5O4S — CID 73426769

IUPAC3-[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
SMILESCOC[C@H](C)Oc1cc(Oc2ccc(-c3nnc4n3CCC4)cc2)cc(C(=O)Nc2nccs2)c1
InChIInChI=1S/C25H25N5O4S/c1-16(15-32-2)33-20-12-18(24(31)27-25-26-9-11-35-25)13-21(14-20)34-19-7-5-17(6-8-19)23-29-28-22-4-3-10-30(22)23/h5-9,11-14,16H,3-4,10,15H2,1-2H3,(H,26,27,31)/t16-/m0/s1
InChIKeyJEDDMIBBZWCRKG-INIZCTEOSA-N
MW491.57 g/mol
LogP4.81
Rot. Bonds9

About 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

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 (PubChem CID 73426769) has the molecular formula C25H25N5O4S and a molecular weight of 491.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID73426769
Molecular FormulaC25H25N5O4S
Molecular Weight491.57 g/mol
Exact Mass491.16
IUPAC Name3-[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
SMILESCOC[C@H](C)Oc1cc(Oc2ccc(-c3nnc4n3CCC4)cc2)cc(C(=O)Nc2nccs2)c1
InChIInChI=1S/C25H25N5O4S/c1-16(15-32-2)33-20-12-18(24(31)27-25-26-9-11-35-25)13-21(14-20)34-19-7-5-17(6-8-19)23-29-28-22-4-3-10-30(22)23/h5-9,11-14,16H,3-4,10,15H2,1-2H3,(H,26,27,31)/t16-/m0/s1
InChIKeyJEDDMIBBZWCRKG-INIZCTEOSA-N
XLogP4.81
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
3-(1-methoxypropan-2-yloxy)-5-[4-[5-(2-methylpropyl)-1,3,4-oxadiazol-2-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzamide
CID 88531682
3-[3-(2-methoxyethylcarbamoyl)phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1,3-thiazol-2-yl)benzamide
CID 58133624
3-but-3-enoxy-5-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenoxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 73425735
3-but-3-enoxy-5-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenoxy]-N-(1-methylpyrazol-3-yl)benzamide
CID 73427055
3-[2-[4-[(3,5-dimethoxybenzoyl)amino]phenyl]ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1,3-thiazol-2-yl)benzamide
CID 87349662
3-[4-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methoxypropan-2-yloxy)-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 87429591
3-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1,3-thiazol-2-yl)benzamide
CID 87349177
3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 71021564
methyl N-[[4-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]phenyl]methyl]carbamate
CID 23093077

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC[C@H](C)Oc1cc(Oc2ccc(-c3nnc4n3CCC4)cc2)cc(C(=O)Nc2nccs2)c1.
What is the InChIKey of 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?
The InChIKey is JEDDMIBBZWCRKG-INIZCTEOSA-N. The full InChI is InChI=1S/C25H25N5O4S/c1-16(15-32-2)33-20-12-18(24(31)27-25-26-9-11-35-25)13-21(14-20)34-19-7-5-17(6-8-19)23-29-28-22-4-3-10-30(22)23/h5-9,11-14,16H,3-4,10,15H2,1-2H3,(H,26,27,31)/t16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 491.57 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 73426769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).