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

C25H29N5OS — CID 24937240

IUPAC2,2-dimethyl-3-[1-(3-methylbutyl)indazol-5-yl]-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESCC(C)CCn1ncc2cc(C(c3ccccc3)C(C)(C)C(=O)Nc3nncs3)ccc21
InChIInChI=1S/C25H29N5OS/c1-17(2)12-13-30-21-11-10-19(14-20(21)15-27-30)22(18-8-6-5-7-9-18)25(3,4)23(31)28-24-29-26-16-32-24/h5-11,14-17,22H,12-13H2,1-4H3,(H,28,29,31)
InChIKeyMKMHNAUURYWFJM-UHFFFAOYSA-N
MW447.61 g/mol
LogP5.73
Rot. Bonds8

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

2,2-dimethyl-3-[1-(3-methylbutyl)indazol-5-yl]-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 24937240) has the molecular formula C25H29N5OS and a molecular weight of 447.61 g/mol. Its IUPAC name is 2,2-dimethyl-3-[1-(3-methylbutyl)indazol-5-yl]-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name2,2-dimethyl-3-[1-(3-methylbutyl)indazol-5-yl]-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide
PubChem CID24937240
Molecular FormulaC25H29N5OS
Molecular Weight447.61 g/mol
Exact Mass447.21
IUPAC Name2,2-dimethyl-3-[1-(3-methylbutyl)indazol-5-yl]-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESCC(C)CCn1ncc2cc(C(c3ccccc3)C(C)(C)C(=O)Nc3nncs3)ccc21
InChIInChI=1S/C25H29N5OS/c1-17(2)12-13-30-21-11-10-19(14-20(21)15-27-30)22(18-8-6-5-7-9-18)25(3,4)23(31)28-24-29-26-16-32-24/h5-11,14-17,22H,12-13H2,1-4H3,(H,28,29,31)
InChIKeyMKMHNAUURYWFJM-UHFFFAOYSA-N
XLogP5.73
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.61
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[1-(3-methylbutyl)indazol-5-yl]-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 2,2-dimethyl-3-[1-(3-methylbutyl)indazol-5-yl]-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide (CID 24937240) is 2,2-dimethyl-3-[1-(3-methylbutyl)indazol-5-yl]-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 2,2-dimethyl-3-[1-(3-methylbutyl)indazol-5-yl]-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 2,2-dimethyl-3-[1-(3-methylbutyl)indazol-5-yl]-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide is CC(C)CCn1ncc2cc(C(c3ccccc3)C(C)(C)C(=O)Nc3nncs3)ccc21.
What is the InChIKey of 2,2-dimethyl-3-[1-(3-methylbutyl)indazol-5-yl]-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is MKMHNAUURYWFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5OS/c1-17(2)12-13-30-21-11-10-19(14-20(21)15-27-30)22(18-8-6-5-7-9-18)25(3,4)23(31)28-24-29-26-16-32-24/h5-11,14-17,22H,12-13H2,1-4H3,(H,28,29,31).
What are the key properties of 2,2-dimethyl-3-[1-(3-methylbutyl)indazol-5-yl]-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
2,2-dimethyl-3-[1-(3-methylbutyl)indazol-5-yl]-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 447.61 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[1-(3-methylbutyl)indazol-5-yl]-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 24937240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).