1-(6-chloro-1,3-benzothiazol-2-yl)-3-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea

C32H33ClF3N5O2S — CID 73053273

IUPAC1-(6-chloro-1,3-benzothiazol-2-yl)-3-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea
SMILESCC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1nc3ccc(Cl)cc3s1)c1c(O)ccc(C(F)(F)F)c12
InChIInChI=1S/C32H33ClF3N5O2S/c1-30(2,3)17-40-14-12-31(13-15-40)18-41(27-24(42)11-9-20(26(27)31)32(34,35)36)23-7-5-4-6-21(23)37-28(43)39-29-38-22-10-8-19(33)16-25(22)44-29/h4-11,16,42H,12-15,17-18H2,1-3H3,(H2,37,38,39,43)
InChIKeySKTIKIPWEQSUMQ-UHFFFAOYSA-N
MW644.16 g/mol
LogP8.85
Rot. Bonds4

About 1-(6-chloro-1,3-benzothiazol-2-yl)-3-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea

1-(6-chloro-1,3-benzothiazol-2-yl)-3-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea (PubChem CID 73053273) has the molecular formula C32H33ClF3N5O2S and a molecular weight of 644.16 g/mol. Its IUPAC name is 1-(6-chloro-1,3-benzothiazol-2-yl)-3-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-(6-chloro-1,3-benzothiazol-2-yl)-3-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea
PubChem CID73053273
Molecular FormulaC32H33ClF3N5O2S
Molecular Weight644.16 g/mol
Exact Mass643.20
IUPAC Name1-(6-chloro-1,3-benzothiazol-2-yl)-3-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea
SMILESCC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1nc3ccc(Cl)cc3s1)c1c(O)ccc(C(F)(F)F)c12
InChIInChI=1S/C32H33ClF3N5O2S/c1-30(2,3)17-40-14-12-31(13-15-40)18-41(27-24(42)11-9-20(26(27)31)32(34,35)36)23-7-5-4-6-21(23)37-28(43)39-29-38-22-10-8-19(33)16-25(22)44-29/h4-11,16,42H,12-15,17-18H2,1-3H3,(H2,37,38,39,43)
InChIKeySKTIKIPWEQSUMQ-UHFFFAOYSA-N
XLogP8.85
TPSA80.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.16
LogP ≤ 58.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea
CID 60150614
1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea
CID 90062986
1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[1'-(2,2-dimethylpropyl)-5-fluoro-4-(4-fluorophenyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea
CID 90078535
1-(6-chloro-1,3-benzothiazol-2-yl)-3-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea
CID 90643796
1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea
CID 90643797
1-[2-(4-chloro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea
CID 118707544
1-[2-[4-(4-chlorophenyl)-5-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea
CID 90063100
4-chloro-1'-(2,2-dimethylpropyl)-1-[2-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]spiro[2H-indole-3,4'-piperidine]-7-ol
CID 90656741
1-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea
CID 73052822
1-[2-[4-chloro-7-hydroxy-1'-(2-methylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea
CID 73052823
1-(2-chloro-1,3-thiazol-4-yl)-3-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea
CID 73053125
1-[2-(4-bromo-5-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(6-chloro-1,3-benzothiazol-2-yl)urea
CID 90062910

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-1,3-benzothiazol-2-yl)-3-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea?
The IUPAC name of 1-(6-chloro-1,3-benzothiazol-2-yl)-3-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea (CID 73053273) is 1-(6-chloro-1,3-benzothiazol-2-yl)-3-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea.
What is the SMILES notation for 1-(6-chloro-1,3-benzothiazol-2-yl)-3-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea?
The canonical SMILES for 1-(6-chloro-1,3-benzothiazol-2-yl)-3-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea is CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1nc3ccc(Cl)cc3s1)c1c(O)ccc(C(F)(F)F)c12.
What is the InChIKey of 1-(6-chloro-1,3-benzothiazol-2-yl)-3-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea?
The InChIKey is SKTIKIPWEQSUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClF3N5O2S/c1-30(2,3)17-40-14-12-31(13-15-40)18-41(27-24(42)11-9-20(26(27)31)32(34,35)36)23-7-5-4-6-21(23)37-28(43)39-29-38-22-10-8-19(33)16-25(22)44-29/h4-11,16,42H,12-15,17-18H2,1-3H3,(H2,37,38,39,43).
What are the key properties of 1-(6-chloro-1,3-benzothiazol-2-yl)-3-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea?
1-(6-chloro-1,3-benzothiazol-2-yl)-3-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea has a molecular weight of 644.16 g/mol, XLogP of 8.85, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-1,3-benzothiazol-2-yl)-3-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea is sourced from PubChem (CID 73053273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).