4-[(5R)-4-[(4-fluorophenyl)-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]-2,5-dimethylpiperazin-1-yl]-1-methyl-2-oxoquinoline-6-carbonitrile

C29H31FN6OS — CID 146529454

IUPAC4-[(5R)-4-[(4-fluorophenyl)-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]-2,5-dimethylpiperazin-1-yl]-1-methyl-2-oxoquinoline-6-carbonitrile
SMILESCC(C)c1nnc(C(c2ccc(F)cc2)N2CC(C)N(c3cc(=O)n(C)c4ccc(C#N)cc34)C[C@H]2C)s1
InChIInChI=1S/C29H31FN6OS/c1-17(2)28-32-33-29(38-28)27(21-7-9-22(30)10-8-21)36-16-18(3)35(15-19(36)4)25-13-26(37)34(5)24-11-6-20(14-31)12-23(24)25/h6-13,17-19,27H,15-16H2,1-5H3/t18?,19-,27?/m1/s1
InChIKeyGUWQUOLRZLCUJO-QWHKJSHPSA-N
MW530.67 g/mol
LogP5.21
Rot. Bonds5

About 4-[(5R)-4-[(4-fluorophenyl)-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]-2,5-dimethylpiperazin-1-yl]-1-methyl-2-oxoquinoline-6-carbonitrile

4-[(5R)-4-[(4-fluorophenyl)-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]-2,5-dimethylpiperazin-1-yl]-1-methyl-2-oxoquinoline-6-carbonitrile (PubChem CID 146529454) has the molecular formula C29H31FN6OS and a molecular weight of 530.67 g/mol. Its IUPAC name is 4-[(5R)-4-[(4-fluorophenyl)-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]-2,5-dimethylpiperazin-1-yl]-1-methyl-2-oxoquinoline-6-carbonitrile.

Molecular Properties

Compound Name4-[(5R)-4-[(4-fluorophenyl)-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]-2,5-dimethylpiperazin-1-yl]-1-methyl-2-oxoquinoline-6-carbonitrile
PubChem CID146529454
Molecular FormulaC29H31FN6OS
Molecular Weight530.67 g/mol
Exact Mass530.23
IUPAC Name4-[(5R)-4-[(4-fluorophenyl)-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]-2,5-dimethylpiperazin-1-yl]-1-methyl-2-oxoquinoline-6-carbonitrile
SMILESCC(C)c1nnc(C(c2ccc(F)cc2)N2CC(C)N(c3cc(=O)n(C)c4ccc(C#N)cc34)C[C@H]2C)s1
InChIInChI=1S/C29H31FN6OS/c1-17(2)28-32-33-29(38-28)27(21-7-9-22(30)10-8-21)36-16-18(3)35(15-19(36)4)25-13-26(37)34(5)24-11-6-20(14-31)12-23(24)25/h6-13,17-19,27H,15-16H2,1-5H3/t18?,19-,27?/m1/s1
InChIKeyGUWQUOLRZLCUJO-QWHKJSHPSA-N
XLogP5.21
TPSA78.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[(5R)-4-[(4-fluorophenyl)-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]-2,5-dimethylpiperazin-1-yl]-1-methyl-2-oxoquinoline-6-carbonitrile 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 4-[(5R)-4-[(4-fluorophenyl)-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]-2,5-dimethylpiperazin-1-yl]-1-methyl-2-oxoquinoline-6-carbonitrile?
The IUPAC name of 4-[(5R)-4-[(4-fluorophenyl)-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]-2,5-dimethylpiperazin-1-yl]-1-methyl-2-oxoquinoline-6-carbonitrile (CID 146529454) is 4-[(5R)-4-[(4-fluorophenyl)-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]-2,5-dimethylpiperazin-1-yl]-1-methyl-2-oxoquinoline-6-carbonitrile.
What is the SMILES notation for 4-[(5R)-4-[(4-fluorophenyl)-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]-2,5-dimethylpiperazin-1-yl]-1-methyl-2-oxoquinoline-6-carbonitrile?
The canonical SMILES for 4-[(5R)-4-[(4-fluorophenyl)-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]-2,5-dimethylpiperazin-1-yl]-1-methyl-2-oxoquinoline-6-carbonitrile is CC(C)c1nnc(C(c2ccc(F)cc2)N2CC(C)N(c3cc(=O)n(C)c4ccc(C#N)cc34)C[C@H]2C)s1.
What is the InChIKey of 4-[(5R)-4-[(4-fluorophenyl)-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]-2,5-dimethylpiperazin-1-yl]-1-methyl-2-oxoquinoline-6-carbonitrile?
The InChIKey is GUWQUOLRZLCUJO-QWHKJSHPSA-N. The full InChI is InChI=1S/C29H31FN6OS/c1-17(2)28-32-33-29(38-28)27(21-7-9-22(30)10-8-21)36-16-18(3)35(15-19(36)4)25-13-26(37)34(5)24-11-6-20(14-31)12-23(24)25/h6-13,17-19,27H,15-16H2,1-5H3/t18?,19-,27?/m1/s1.
What are the key properties of 4-[(5R)-4-[(4-fluorophenyl)-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]-2,5-dimethylpiperazin-1-yl]-1-methyl-2-oxoquinoline-6-carbonitrile?
4-[(5R)-4-[(4-fluorophenyl)-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]-2,5-dimethylpiperazin-1-yl]-1-methyl-2-oxoquinoline-6-carbonitrile has a molecular weight of 530.67 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R)-4-[(4-fluorophenyl)-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)methyl]-2,5-dimethylpiperazin-1-yl]-1-methyl-2-oxoquinoline-6-carbonitrile is sourced from PubChem (CID 146529454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).