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

C27H29N5O4S — CID 73426874

IUPAC3-[(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
SMILESCOC[C@H](C)Oc1cc(Oc2ccc(-c3nnc4n3CCCCC4)cc2)cc(C(=O)Nc2nccs2)c1
InChIInChI=1S/C27H29N5O4S/c1-18(17-34-2)35-22-14-20(26(33)29-27-28-11-13-37-27)15-23(16-22)36-21-9-7-19(8-10-21)25-31-30-24-6-4-3-5-12-32(24)25/h7-11,13-16,18H,3-6,12,17H2,1-2H3,(H,28,29,33)/t18-/m0/s1
InChIKeyAXVIEWAIRBCPGW-SFHVURJKSA-N
MW519.63 g/mol
LogP5.59
Rot. Bonds9

About 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

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 (PubChem CID 73426874) has the molecular formula C27H29N5O4S and a molecular weight of 519.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID73426874
Molecular FormulaC27H29N5O4S
Molecular Weight519.63 g/mol
Exact Mass519.19
IUPAC Name3-[(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
SMILESCOC[C@H](C)Oc1cc(Oc2ccc(-c3nnc4n3CCCCC4)cc2)cc(C(=O)Nc2nccs2)c1
InChIInChI=1S/C27H29N5O4S/c1-18(17-34-2)35-22-14-20(26(33)29-27-28-11-13-37-27)15-23(16-22)36-21-9-7-19(8-10-21)25-31-30-24-6-4-3-5-12-32(24)25/h7-11,13-16,18H,3-6,12,17H2,1-2H3,(H,28,29,33)/t18-/m0/s1
InChIKeyAXVIEWAIRBCPGW-SFHVURJKSA-N
XLogP5.59
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.63
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 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-(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-(4-methylpiperazine-1-carbonyl)phenoxy]-N-(1,3-thiazol-2-yl)benzamide
CID 72992298
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-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-[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-(1-methylpyrazol-3-yl)benzamide
CID 73425737
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
methyl N-[[4-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]phenyl]methyl]carbamate
CID 23093077
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC[C@H](C)Oc1cc(Oc2ccc(-c3nnc4n3CCCCC4)cc2)cc(C(=O)Nc2nccs2)c1.
What is the InChIKey of 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?
The InChIKey is AXVIEWAIRBCPGW-SFHVURJKSA-N. The full InChI is InChI=1S/C27H29N5O4S/c1-18(17-34-2)35-22-14-20(26(33)29-27-28-11-13-37-27)15-23(16-22)36-21-9-7-19(8-10-21)25-31-30-24-6-4-3-5-12-32(24)25/h7-11,13-16,18H,3-6,12,17H2,1-2H3,(H,28,29,33)/t18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 519.63 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 73426874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).