2-[[1-(4-fluorocyclohexa-2,4-dien-1-yl)indazol-5-yl]-phenylmethyl]-3-methyl-N-(1,3,4-thiadiazol-2-yl)heptanamide

C30H32FN5OS — CID 71102522

IUPAC2-[[1-(4-fluorocyclohexa-2,4-dien-1-yl)indazol-5-yl]-phenylmethyl]-3-methyl-N-(1,3,4-thiadiazol-2-yl)heptanamide
SMILESCCCCC(C)C(C(=O)Nc1nncs1)C(c1ccccc1)c1ccc2c(cnn2C2C=CC(F)=CC2)c1
InChIInChI=1S/C30H32FN5OS/c1-3-4-8-20(2)27(29(37)34-30-35-32-19-38-30)28(21-9-6-5-7-10-21)22-11-16-26-23(17-22)18-33-36(26)25-14-12-24(31)13-15-25/h5-7,9-14,16-20,25,27-28H,3-4,8,15H2,1-2H3,(H,34,35,37)
InChIKeyPFDNQJIIFRWZCS-UHFFFAOYSA-N
MW529.69 g/mol
LogP7.46
Rot. Bonds10

About 2-[[1-(4-fluorocyclohexa-2,4-dien-1-yl)indazol-5-yl]-phenylmethyl]-3-methyl-N-(1,3,4-thiadiazol-2-yl)heptanamide

2-[[1-(4-fluorocyclohexa-2,4-dien-1-yl)indazol-5-yl]-phenylmethyl]-3-methyl-N-(1,3,4-thiadiazol-2-yl)heptanamide (PubChem CID 71102522) has the molecular formula C30H32FN5OS and a molecular weight of 529.69 g/mol. Its IUPAC name is 2-[[1-(4-fluorocyclohexa-2,4-dien-1-yl)indazol-5-yl]-phenylmethyl]-3-methyl-N-(1,3,4-thiadiazol-2-yl)heptanamide.

Molecular Properties

Compound Name2-[[1-(4-fluorocyclohexa-2,4-dien-1-yl)indazol-5-yl]-phenylmethyl]-3-methyl-N-(1,3,4-thiadiazol-2-yl)heptanamide
PubChem CID71102522
Molecular FormulaC30H32FN5OS
Molecular Weight529.69 g/mol
Exact Mass529.23
IUPAC Name2-[[1-(4-fluorocyclohexa-2,4-dien-1-yl)indazol-5-yl]-phenylmethyl]-3-methyl-N-(1,3,4-thiadiazol-2-yl)heptanamide
SMILESCCCCC(C)C(C(=O)Nc1nncs1)C(c1ccccc1)c1ccc2c(cnn2C2C=CC(F)=CC2)c1
InChIInChI=1S/C30H32FN5OS/c1-3-4-8-20(2)27(29(37)34-30-35-32-19-38-30)28(21-9-6-5-7-10-21)22-11-16-26-23(17-22)18-33-36(26)25-14-12-24(31)13-15-25/h5-7,9-14,16-20,25,27-28H,3-4,8,15H2,1-2H3,(H,34,35,37)
InChIKeyPFDNQJIIFRWZCS-UHFFFAOYSA-N
XLogP7.46
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.69
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-fluorocyclohexa-2,4-dien-1-yl)indazol-5-yl]-phenylmethyl]-3-methyl-N-(1,3,4-thiadiazol-2-yl)heptanamide?
The IUPAC name of 2-[[1-(4-fluorocyclohexa-2,4-dien-1-yl)indazol-5-yl]-phenylmethyl]-3-methyl-N-(1,3,4-thiadiazol-2-yl)heptanamide (CID 71102522) is 2-[[1-(4-fluorocyclohexa-2,4-dien-1-yl)indazol-5-yl]-phenylmethyl]-3-methyl-N-(1,3,4-thiadiazol-2-yl)heptanamide.
What is the SMILES notation for 2-[[1-(4-fluorocyclohexa-2,4-dien-1-yl)indazol-5-yl]-phenylmethyl]-3-methyl-N-(1,3,4-thiadiazol-2-yl)heptanamide?
The canonical SMILES for 2-[[1-(4-fluorocyclohexa-2,4-dien-1-yl)indazol-5-yl]-phenylmethyl]-3-methyl-N-(1,3,4-thiadiazol-2-yl)heptanamide is CCCCC(C)C(C(=O)Nc1nncs1)C(c1ccccc1)c1ccc2c(cnn2C2C=CC(F)=CC2)c1.
What is the InChIKey of 2-[[1-(4-fluorocyclohexa-2,4-dien-1-yl)indazol-5-yl]-phenylmethyl]-3-methyl-N-(1,3,4-thiadiazol-2-yl)heptanamide?
The InChIKey is PFDNQJIIFRWZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5OS/c1-3-4-8-20(2)27(29(37)34-30-35-32-19-38-30)28(21-9-6-5-7-10-21)22-11-16-26-23(17-22)18-33-36(26)25-14-12-24(31)13-15-25/h5-7,9-14,16-20,25,27-28H,3-4,8,15H2,1-2H3,(H,34,35,37).
What are the key properties of 2-[[1-(4-fluorocyclohexa-2,4-dien-1-yl)indazol-5-yl]-phenylmethyl]-3-methyl-N-(1,3,4-thiadiazol-2-yl)heptanamide?
2-[[1-(4-fluorocyclohexa-2,4-dien-1-yl)indazol-5-yl]-phenylmethyl]-3-methyl-N-(1,3,4-thiadiazol-2-yl)heptanamide has a molecular weight of 529.69 g/mol, XLogP of 7.46, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-fluorocyclohexa-2,4-dien-1-yl)indazol-5-yl]-phenylmethyl]-3-methyl-N-(1,3,4-thiadiazol-2-yl)heptanamide is sourced from PubChem (CID 71102522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).