1-[7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl]-3-[5-[7-(3,4-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl]-1,3,4-thiadiazol-2-yl]urea

C38H41F3N10O4S — CID 175407457

IUPAC1-[7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl]-3-[5-[7-(3,4-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl]-1,3,4-thiadiazol-2-yl]urea
SMILESCCn1cc(-c2nnc(NC(=O)Nc3cn(C4CC4)c4cc(N5CCN(C(C)=O)CC5)c(F)cc4c3=O)s2)c(=O)c2cc(F)c(N3CCN(C)C(C)C3)c(F)c21
InChIInChI=1S/C38H41F3N10O4S/c1-5-47-18-25(34(53)24-15-27(40)33(31(41)32(24)47)50-9-8-46(4)20(2)17-50)36-44-45-38(56-36)43-37(55)42-28-19-51(22-6-7-22)29-16-30(26(39)14-23(29)35(28)54)49-12-10-48(11-13-49)21(3)52/h14-16,18-20,22H,5-13,17H2,1-4H3,(H2,42,43,45,55)
InChIKeyONMDBFHQGYOEGT-UHFFFAOYSA-N
MW790.87 g/mol
LogP5.06
Rot. Bonds7

About 1-[7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl]-3-[5-[7-(3,4-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl]-1,3,4-thiadiazol-2-yl]urea

1-[7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl]-3-[5-[7-(3,4-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl]-1,3,4-thiadiazol-2-yl]urea (PubChem CID 175407457) has the molecular formula C38H41F3N10O4S and a molecular weight of 790.87 g/mol. Its IUPAC name is 1-[7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl]-3-[5-[7-(3,4-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl]-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-[7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl]-3-[5-[7-(3,4-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl]-1,3,4-thiadiazol-2-yl]urea
PubChem CID175407457
Molecular FormulaC38H41F3N10O4S
Molecular Weight790.87 g/mol
Exact Mass790.30
IUPAC Name1-[7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl]-3-[5-[7-(3,4-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl]-1,3,4-thiadiazol-2-yl]urea
SMILESCCn1cc(-c2nnc(NC(=O)Nc3cn(C4CC4)c4cc(N5CCN(C(C)=O)CC5)c(F)cc4c3=O)s2)c(=O)c2cc(F)c(N3CCN(C)C(C)C3)c(F)c21
InChIInChI=1S/C38H41F3N10O4S/c1-5-47-18-25(34(53)24-15-27(40)33(31(41)32(24)47)50-9-8-46(4)20(2)17-50)36-44-45-38(56-36)43-37(55)42-28-19-51(22-6-7-22)29-16-30(26(39)14-23(29)35(28)54)49-12-10-48(11-13-49)21(3)52/h14-16,18-20,22H,5-13,17H2,1-4H3,(H2,42,43,45,55)
InChIKeyONMDBFHQGYOEGT-UHFFFAOYSA-N
XLogP5.06
TPSA140.94 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.87
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-[7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl]-3-[5-[7-(3,4-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl]-1,3,4-thiadiazol-2-yl]urea with MolForge

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Related Compounds

1-[5-[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,3,4-thiadiazol-2-yl]-3-[7-(3,4-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl]urea
CID 175436520
1-(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl)-3-[5-[6,8-difluoro-1-(2-fluoroethyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,3,4-oxadiazol-2-yl]urea
CID 157347835
2-[7-(3,4-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl]acetaldehyde
CID 175207841
1-ethyl-3-[5-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-6,8-difluoro-7-(3-methylpiperazin-1-yl)quinolin-4-one
CID 45111408
methyl 1-cyclopropyl-7-(3,4-dimethylpiperazin-1-yl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 143406870
3-[5-[1-cyclopropyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,3,4-oxadiazol-2-yl]-1-ethyl-6-fluoro-7-piperazin-1-ylquinolin-4-one
CID 45111258
1-cyclopropyl-6-fluoro-7-(3-methyl-4-propylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 13326823
7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-3-(imidazole-1-carbonyl)quinolin-4-one
CID 175207846
1-ethyl-6,8-difluoro-7-[3-(fluoromethyl)-4-methylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 14839399
1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 66842758
N-[(E)-[7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl]methylideneamino]pyridine-4-carboxamide
CID 71747524
cyanomethyl 7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 7762016

Frequently Asked Questions

What is the IUPAC name of 1-[7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl]-3-[5-[7-(3,4-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl]-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-[7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl]-3-[5-[7-(3,4-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl]-1,3,4-thiadiazol-2-yl]urea (CID 175407457) is 1-[7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl]-3-[5-[7-(3,4-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl]-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-[7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl]-3-[5-[7-(3,4-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl]-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-[7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl]-3-[5-[7-(3,4-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl]-1,3,4-thiadiazol-2-yl]urea is CCn1cc(-c2nnc(NC(=O)Nc3cn(C4CC4)c4cc(N5CCN(C(C)=O)CC5)c(F)cc4c3=O)s2)c(=O)c2cc(F)c(N3CCN(C)C(C)C3)c(F)c21.
What is the InChIKey of 1-[7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl]-3-[5-[7-(3,4-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl]-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is ONMDBFHQGYOEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41F3N10O4S/c1-5-47-18-25(34(53)24-15-27(40)33(31(41)32(24)47)50-9-8-46(4)20(2)17-50)36-44-45-38(56-36)43-37(55)42-28-19-51(22-6-7-22)29-16-30(26(39)14-23(29)35(28)54)49-12-10-48(11-13-49)21(3)52/h14-16,18-20,22H,5-13,17H2,1-4H3,(H2,42,43,45,55).
What are the key properties of 1-[7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl]-3-[5-[7-(3,4-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl]-1,3,4-thiadiazol-2-yl]urea?
1-[7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl]-3-[5-[7-(3,4-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl]-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 790.87 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl]-3-[5-[7-(3,4-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl]-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 175407457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).