3-[1-(4-methoxyphenyl)indazol-5-yl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide

C27H25N5O2S — CID 59252819

IUPAC3-[1-(4-methoxyphenyl)indazol-5-yl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESCOc1ccc(-n2ncc3cc(C(c4ccccc4)C(C)(C)C(=O)Nc4nncs4)ccc32)cc1
InChIInChI=1S/C27H25N5O2S/c1-27(2,25(33)30-26-31-28-17-35-26)24(18-7-5-4-6-8-18)19-9-14-23-20(15-19)16-29-32(23)21-10-12-22(34-3)13-11-21/h4-17,24H,1-3H3,(H,30,31,33)
InChIKeyBGOUNSHKRYHRQD-UHFFFAOYSA-N
MW483.60 g/mol
LogP5.68
Rot. Bonds7

About 3-[1-(4-methoxyphenyl)indazol-5-yl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide

3-[1-(4-methoxyphenyl)indazol-5-yl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 59252819) has the molecular formula C27H25N5O2S and a molecular weight of 483.60 g/mol. Its IUPAC name is 3-[1-(4-methoxyphenyl)indazol-5-yl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[1-(4-methoxyphenyl)indazol-5-yl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide
PubChem CID59252819
Molecular FormulaC27H25N5O2S
Molecular Weight483.60 g/mol
Exact Mass483.17
IUPAC Name3-[1-(4-methoxyphenyl)indazol-5-yl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESCOc1ccc(-n2ncc3cc(C(c4ccccc4)C(C)(C)C(=O)Nc4nncs4)ccc32)cc1
InChIInChI=1S/C27H25N5O2S/c1-27(2,25(33)30-26-31-28-17-35-26)24(18-7-5-4-6-8-18)19-9-14-23-20(15-19)16-29-32(23)21-10-12-22(34-3)13-11-21/h4-17,24H,1-3H3,(H,30,31,33)
InChIKeyBGOUNSHKRYHRQD-UHFFFAOYSA-N
XLogP5.68
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.60
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methoxyphenyl)indazol-5-yl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 3-[1-(4-methoxyphenyl)indazol-5-yl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide (CID 59252819) is 3-[1-(4-methoxyphenyl)indazol-5-yl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 3-[1-(4-methoxyphenyl)indazol-5-yl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 3-[1-(4-methoxyphenyl)indazol-5-yl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide is COc1ccc(-n2ncc3cc(C(c4ccccc4)C(C)(C)C(=O)Nc4nncs4)ccc32)cc1.
What is the InChIKey of 3-[1-(4-methoxyphenyl)indazol-5-yl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is BGOUNSHKRYHRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2S/c1-27(2,25(33)30-26-31-28-17-35-26)24(18-7-5-4-6-8-18)19-9-14-23-20(15-19)16-29-32(23)21-10-12-22(34-3)13-11-21/h4-17,24H,1-3H3,(H,30,31,33).
What are the key properties of 3-[1-(4-methoxyphenyl)indazol-5-yl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
3-[1-(4-methoxyphenyl)indazol-5-yl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 483.60 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methoxyphenyl)indazol-5-yl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 59252819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).