1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea

C21H22F3N7OS — CID 166962983

IUPAC1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea
SMILESCN1CCN(Cc2ccc(NC(=O)Nc3nnc(-c4ccncc4)s3)cc2C(F)(F)F)CC1
InChIInChI=1S/C21H22F3N7OS/c1-30-8-10-31(11-9-30)13-15-2-3-16(12-17(15)21(22,23)24)26-19(32)27-20-29-28-18(33-20)14-4-6-25-7-5-14/h2-7,12H,8-11,13H2,1H3,(H2,26,27,29,32)
InChIKeyFGQHPWIDWFEMOM-UHFFFAOYSA-N
MW477.52 g/mol
LogP4.01
Rot. Bonds5

About 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea

1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 166962983) has the molecular formula C21H22F3N7OS and a molecular weight of 477.52 g/mol. Its IUPAC name is 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea
PubChem CID166962983
Molecular FormulaC21H22F3N7OS
Molecular Weight477.52 g/mol
Exact Mass477.16
IUPAC Name1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea
SMILESCN1CCN(Cc2ccc(NC(=O)Nc3nnc(-c4ccncc4)s3)cc2C(F)(F)F)CC1
InChIInChI=1S/C21H22F3N7OS/c1-30-8-10-31(11-9-30)13-15-2-3-16(12-17(15)21(22,23)24)26-19(32)27-20-29-28-18(33-20)14-4-6-25-7-5-14/h2-7,12H,8-11,13H2,1H3,(H2,26,27,29,32)
InChIKeyFGQHPWIDWFEMOM-UHFFFAOYSA-N
XLogP4.01
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea (CID 166962983) is 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea is CN1CCN(Cc2ccc(NC(=O)Nc3nnc(-c4ccncc4)s3)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is FGQHPWIDWFEMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N7OS/c1-30-8-10-31(11-9-30)13-15-2-3-16(12-17(15)21(22,23)24)26-19(32)27-20-29-28-18(33-20)14-4-6-25-7-5-14/h2-7,12H,8-11,13H2,1H3,(H2,26,27,29,32).
What are the key properties of 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea?
1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 477.52 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 166962983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).