1-[2-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]-1'-(2,2-dimethylpropyl)-4-fluorospiro[2H-indole-3,4'-piperidine]-7-ol

C31H33ClFN5OS — CID 73051702

IUPAC1-[2-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]-1'-(2,2-dimethylpropyl)-4-fluorospiro[2H-indole-3,4'-piperidine]-7-ol
SMILESCC(C)(C)CN1CCC2(CC1)CN(c1ccccc1Nc1nnc(-c3ccc(Cl)cc3)s1)c1c(O)ccc(F)c12
InChIInChI=1S/C31H33ClFN5OS/c1-30(2,3)18-37-16-14-31(15-17-37)19-38(27-25(39)13-12-22(33)26(27)31)24-7-5-4-6-23(24)34-29-36-35-28(40-29)20-8-10-21(32)11-9-20/h4-13,39H,14-19H2,1-3H3,(H,34,36)
InChIKeyRGKWYLIWKHCGJG-UHFFFAOYSA-N
MW578.16 g/mol
LogP7.98
Rot. Bonds5

About 1-[2-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]-1'-(2,2-dimethylpropyl)-4-fluorospiro[2H-indole-3,4'-piperidine]-7-ol

1-[2-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]-1'-(2,2-dimethylpropyl)-4-fluorospiro[2H-indole-3,4'-piperidine]-7-ol (PubChem CID 73051702) has the molecular formula C31H33ClFN5OS and a molecular weight of 578.16 g/mol. Its IUPAC name is 1-[2-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]-1'-(2,2-dimethylpropyl)-4-fluorospiro[2H-indole-3,4'-piperidine]-7-ol.

Molecular Properties

Compound Name1-[2-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]-1'-(2,2-dimethylpropyl)-4-fluorospiro[2H-indole-3,4'-piperidine]-7-ol
PubChem CID73051702
Molecular FormulaC31H33ClFN5OS
Molecular Weight578.16 g/mol
Exact Mass577.21
IUPAC Name1-[2-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]-1'-(2,2-dimethylpropyl)-4-fluorospiro[2H-indole-3,4'-piperidine]-7-ol
SMILESCC(C)(C)CN1CCC2(CC1)CN(c1ccccc1Nc1nnc(-c3ccc(Cl)cc3)s1)c1c(O)ccc(F)c12
InChIInChI=1S/C31H33ClFN5OS/c1-30(2,3)18-37-16-14-31(15-17-37)19-38(27-25(39)13-12-22(33)26(27)31)24-7-5-4-6-23(24)34-29-36-35-28(40-29)20-8-10-21(32)11-9-20/h4-13,39H,14-19H2,1-3H3,(H,34,36)
InChIKeyRGKWYLIWKHCGJG-UHFFFAOYSA-N
XLogP7.98
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.16
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]-1'-(2,2-dimethylpropyl)-4-fluorospiro[2H-indole-3,4'-piperidine]-7-ol with MolForge

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Related Compounds

4-chloro-1-[2-[[5-(3,5-dichlorophenyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]-1'-(2,2-dimethylpropyl)spiro[2H-indole-3,4'-piperidine]-7-ol
CID 73051231
4-chloro-1-[2-[[5-(2-chloro-5-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]-1'-(2,2-dimethylpropyl)spiro[2H-indole-3,4'-piperidine]-7-ol
CID 73051232
4-chloro-1'-(2,2-dimethylpropyl)-1-[2-[(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)amino]phenyl]spiro[2H-indole-3,4'-piperidine]-7-ol
CID 73053269
methyl 1-[2-[[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-4-carboxylate
CID 73051382
1-[2-[4-(4-chlorophenyl)-1'-(2,2-dimethylpropyl)-5-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(2-chloro-1,3-thiazol-4-yl)urea
CID 118130595
methyl 5-[2-[1'-[3-[3-[[5-(3-tert-butyl-1-methylpyrazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-4-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-2,2-dimethylpropyl]-4-chloro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]anilino]-1,3,4-thiadiazole-2-carboxylate
CID 144565710
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-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-[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-(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-(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-(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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]-1'-(2,2-dimethylpropyl)-4-fluorospiro[2H-indole-3,4'-piperidine]-7-ol?
The IUPAC name of 1-[2-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]-1'-(2,2-dimethylpropyl)-4-fluorospiro[2H-indole-3,4'-piperidine]-7-ol (CID 73051702) is 1-[2-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]-1'-(2,2-dimethylpropyl)-4-fluorospiro[2H-indole-3,4'-piperidine]-7-ol.
What is the SMILES notation for 1-[2-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]-1'-(2,2-dimethylpropyl)-4-fluorospiro[2H-indole-3,4'-piperidine]-7-ol?
The canonical SMILES for 1-[2-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]-1'-(2,2-dimethylpropyl)-4-fluorospiro[2H-indole-3,4'-piperidine]-7-ol is CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1Nc1nnc(-c3ccc(Cl)cc3)s1)c1c(O)ccc(F)c12.
What is the InChIKey of 1-[2-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]-1'-(2,2-dimethylpropyl)-4-fluorospiro[2H-indole-3,4'-piperidine]-7-ol?
The InChIKey is RGKWYLIWKHCGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClFN5OS/c1-30(2,3)18-37-16-14-31(15-17-37)19-38(27-25(39)13-12-22(33)26(27)31)24-7-5-4-6-23(24)34-29-36-35-28(40-29)20-8-10-21(32)11-9-20/h4-13,39H,14-19H2,1-3H3,(H,34,36).
What are the key properties of 1-[2-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]-1'-(2,2-dimethylpropyl)-4-fluorospiro[2H-indole-3,4'-piperidine]-7-ol?
1-[2-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]-1'-(2,2-dimethylpropyl)-4-fluorospiro[2H-indole-3,4'-piperidine]-7-ol has a molecular weight of 578.16 g/mol, XLogP of 7.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]-1'-(2,2-dimethylpropyl)-4-fluorospiro[2H-indole-3,4'-piperidine]-7-ol is sourced from PubChem (CID 73051702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).