N-[4-[5-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]-2-methylphenyl]phenyl]-2,6-difluoro-N-methylbenzamide

C25H22F2N4OS — CID 11561753

IUPACN-[4-[5-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]-2-methylphenyl]phenyl]-2,6-difluoro-N-methylbenzamide
SMILESCc1ccc(-c2nnc(N(C)C)s2)cc1-c1ccc(N(C)C(=O)c2c(F)cccc2F)cc1
InChIInChI=1S/C25H22F2N4OS/c1-15-8-9-17(23-28-29-25(33-23)30(2)3)14-19(15)16-10-12-18(13-11-16)31(4)24(32)22-20(26)6-5-7-21(22)27/h5-14H,1-4H3
InChIKeyPKVFLLHAPLTWRZ-UHFFFAOYSA-N
MW464.54 g/mol
LogP5.80
Rot. Bonds5

About N-[4-[5-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]-2-methylphenyl]phenyl]-2,6-difluoro-N-methylbenzamide

N-[4-[5-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]-2-methylphenyl]phenyl]-2,6-difluoro-N-methylbenzamide (PubChem CID 11561753) has the molecular formula C25H22F2N4OS and a molecular weight of 464.54 g/mol. Its IUPAC name is N-[4-[5-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]-2-methylphenyl]phenyl]-2,6-difluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[4-[5-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]-2-methylphenyl]phenyl]-2,6-difluoro-N-methylbenzamide
PubChem CID11561753
Molecular FormulaC25H22F2N4OS
Molecular Weight464.54 g/mol
Exact Mass464.15
IUPAC NameN-[4-[5-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]-2-methylphenyl]phenyl]-2,6-difluoro-N-methylbenzamide
SMILESCc1ccc(-c2nnc(N(C)C)s2)cc1-c1ccc(N(C)C(=O)c2c(F)cccc2F)cc1
InChIInChI=1S/C25H22F2N4OS/c1-15-8-9-17(23-28-29-25(33-23)30(2)3)14-19(15)16-10-12-18(13-11-16)31(4)24(32)22-20(26)6-5-7-21(22)27/h5-14H,1-4H3
InChIKeyPKVFLLHAPLTWRZ-UHFFFAOYSA-N
XLogP5.80
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.54
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]-2-methylphenyl]phenyl]-2,6-difluoro-N-methylbenzamide?
The IUPAC name of N-[4-[5-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]-2-methylphenyl]phenyl]-2,6-difluoro-N-methylbenzamide (CID 11561753) is N-[4-[5-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]-2-methylphenyl]phenyl]-2,6-difluoro-N-methylbenzamide.
What is the SMILES notation for N-[4-[5-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]-2-methylphenyl]phenyl]-2,6-difluoro-N-methylbenzamide?
The canonical SMILES for N-[4-[5-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]-2-methylphenyl]phenyl]-2,6-difluoro-N-methylbenzamide is Cc1ccc(-c2nnc(N(C)C)s2)cc1-c1ccc(N(C)C(=O)c2c(F)cccc2F)cc1.
What is the InChIKey of N-[4-[5-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]-2-methylphenyl]phenyl]-2,6-difluoro-N-methylbenzamide?
The InChIKey is PKVFLLHAPLTWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4OS/c1-15-8-9-17(23-28-29-25(33-23)30(2)3)14-19(15)16-10-12-18(13-11-16)31(4)24(32)22-20(26)6-5-7-21(22)27/h5-14H,1-4H3.
What are the key properties of N-[4-[5-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]-2-methylphenyl]phenyl]-2,6-difluoro-N-methylbenzamide?
N-[4-[5-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]-2-methylphenyl]phenyl]-2,6-difluoro-N-methylbenzamide has a molecular weight of 464.54 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]-2-methylphenyl]phenyl]-2,6-difluoro-N-methylbenzamide is sourced from PubChem (CID 11561753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).