1-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)-1'-(2,2-dimethylpropyl)-5-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea

C38H35ClF2N6O2S2 — CID 136992603

IUPAC1-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)-1'-(2,2-dimethylpropyl)-5-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea
SMILESCC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1nc3ccc(F)cc3s1)c1c(O)cc(F)c(-c3nc4cc(Cl)ccc4s3)c12
InChIInChI=1S/C38H35ClF2N6O2S2/c1-37(2,3)19-46-14-12-38(13-15-46)20-47(33-28(48)18-23(41)31(32(33)38)34-42-26-16-21(39)8-11-29(26)50-34)27-7-5-4-6-24(27)43-35(49)45-36-44-25-10-9-22(40)17-30(25)51-36/h4-11,16-18,48H,12-15,19-20H2,1-3H3,(H2,43,44,45,49)
InChIKeyJXAVHZGLMBUREH-UHFFFAOYSA-N
MW745.32 g/mol
LogP10.39
Rot. Bonds5

About 1-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)-1'-(2,2-dimethylpropyl)-5-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea

1-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)-1'-(2,2-dimethylpropyl)-5-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea (PubChem CID 136992603) has the molecular formula C38H35ClF2N6O2S2 and a molecular weight of 745.32 g/mol. Its IUPAC name is 1-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)-1'-(2,2-dimethylpropyl)-5-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)-1'-(2,2-dimethylpropyl)-5-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea
PubChem CID136992603
Molecular FormulaC38H35ClF2N6O2S2
Molecular Weight745.32 g/mol
Exact Mass744.19
IUPAC Name1-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)-1'-(2,2-dimethylpropyl)-5-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea
SMILESCC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1nc3ccc(F)cc3s1)c1c(O)cc(F)c(-c3nc4cc(Cl)ccc4s3)c12
InChIInChI=1S/C38H35ClF2N6O2S2/c1-37(2,3)19-46-14-12-38(13-15-46)20-47(33-28(48)18-23(41)31(32(33)38)34-42-26-16-21(39)8-11-29(26)50-34)27-7-5-4-6-24(27)43-35(49)45-36-44-25-10-9-22(40)17-30(25)51-36/h4-11,16-18,48H,12-15,19-20H2,1-3H3,(H2,43,44,45,49)
InChIKeyJXAVHZGLMBUREH-UHFFFAOYSA-N
XLogP10.39
TPSA93.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.32
LogP ≤ 510.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)-1'-(2,2-dimethylpropyl)-5-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea with MolForge

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Related Compounds

1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[2-[5-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea
CID 136970184
1-(6-chloro-1,3-benzothiazol-2-yl)-3-[2-[4-chloro-1'-[3-[6-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]-5-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoylamino]-3-pyridinyl]-2-methylpropyl]-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea
CID 144565835
1-(2-chloro-1,3-thiazol-4-yl)-3-[2-[1'-(2,2-dimethylpropyl)-4-(6-fluoro-1,3-benzothiazol-2-yl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea
CID 136992594
1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]-5-fluorophenyl]-3-(6-methyl-1,3-benzothiazol-2-yl)urea
CID 122518244
1-(2-chloro-1,3-thiazol-4-yl)-3-[2-[1'-(2,2-dimethylpropyl)-4-(5-fluoro-1,3-benzothiazol-2-yl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea
CID 136992577
1-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 136992605
1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[1'-(2,2-dimethylpropyl)-5-fluoro-4-(4-fluorophenyl)-7-methoxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea
CID 118130663
1-[2-[4-(4-chlorophenyl)-1'-(2,2-dimethylpropyl)-5-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 118130556
1-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)-5-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-(methylcarbamothioyl)urea
CID 144565731
1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 118130584
1-[1-(5-chloro-2-methylphenyl)sulfanylethenyl]-3-[2-[5-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea
CID 144565826
1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[5-(2,2,2-trifluoroacetyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
CID 118130592

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)-1'-(2,2-dimethylpropyl)-5-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)-1'-(2,2-dimethylpropyl)-5-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea (CID 136992603) is 1-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)-1'-(2,2-dimethylpropyl)-5-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)-1'-(2,2-dimethylpropyl)-5-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)-1'-(2,2-dimethylpropyl)-5-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea is CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1nc3ccc(F)cc3s1)c1c(O)cc(F)c(-c3nc4cc(Cl)ccc4s3)c12.
What is the InChIKey of 1-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)-1'-(2,2-dimethylpropyl)-5-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea?
The InChIKey is JXAVHZGLMBUREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35ClF2N6O2S2/c1-37(2,3)19-46-14-12-38(13-15-46)20-47(33-28(48)18-23(41)31(32(33)38)34-42-26-16-21(39)8-11-29(26)50-34)27-7-5-4-6-24(27)43-35(49)45-36-44-25-10-9-22(40)17-30(25)51-36/h4-11,16-18,48H,12-15,19-20H2,1-3H3,(H2,43,44,45,49).
What are the key properties of 1-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)-1'-(2,2-dimethylpropyl)-5-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea?
1-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)-1'-(2,2-dimethylpropyl)-5-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea has a molecular weight of 745.32 g/mol, XLogP of 10.39, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)-1'-(2,2-dimethylpropyl)-5-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 136992603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).