N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H28N6O2S — CID 55545495

IUPACN-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1cccc(C(NC(=O)CSc2nncn2-c2ccc(C(C)C)cc2)c2nccn2C)c1
InChIInChI=1S/C25H28N6O2S/c1-17(2)18-8-10-20(11-9-18)31-16-27-29-25(31)34-15-22(32)28-23(24-26-12-13-30(24)3)19-6-5-7-21(14-19)33-4/h5-14,16-17,23H,15H2,1-4H3,(H,28,32)
InChIKeyPPURXZSBCJMWTB-UHFFFAOYSA-N
MW476.61 g/mol
LogP4.13
Rot. Bonds9

About N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 55545495) has the molecular formula C25H28N6O2S and a molecular weight of 476.61 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID55545495
Molecular FormulaC25H28N6O2S
Molecular Weight476.61 g/mol
Exact Mass476.20
IUPAC NameN-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1cccc(C(NC(=O)CSc2nncn2-c2ccc(C(C)C)cc2)c2nccn2C)c1
InChIInChI=1S/C25H28N6O2S/c1-17(2)18-8-10-20(11-9-18)31-16-27-29-25(31)34-15-22(32)28-23(24-26-12-13-30(24)3)19-6-5-7-21(14-19)33-4/h5-14,16-17,23H,15H2,1-4H3,(H,28,32)
InChIKeyPPURXZSBCJMWTB-UHFFFAOYSA-N
XLogP4.13
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 51727048
N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-phenylacetamide
CID 40720270
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 31505687
N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-(4-phenylphenyl)acetamide
CID 25350189
3-(4-methoxyphenyl)-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 51269269
2-(2-chlorophenoxy)-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 40795395
2-(2-chloro-6-fluorophenyl)-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 40797865
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 17465533
2-(4-cyanoanilino)-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 47079560
N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(3-methoxyphenyl)acetamide
CID 25351466
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 55759241
1-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-[(1R)-1-phenylethyl]urea
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Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 55545495) is N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1cccc(C(NC(=O)CSc2nncn2-c2ccc(C(C)C)cc2)c2nccn2C)c1.
What is the InChIKey of N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is PPURXZSBCJMWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2S/c1-17(2)18-8-10-20(11-9-18)31-16-27-29-25(31)34-15-22(32)28-23(24-26-12-13-30(24)3)19-6-5-7-21(14-19)33-4/h5-14,16-17,23H,15H2,1-4H3,(H,28,32).
What are the key properties of N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 476.61 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 55545495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).