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

C34H34ClFN6O2S2 — CID 136992577

IUPAC1-(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
SMILESCC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1csc(Cl)n1)c1c(O)ccc(-c3nc4cc(F)ccc4s3)c12
InChIInChI=1S/C34H34ClFN6O2S2/c1-33(2,3)18-41-14-12-34(13-15-41)19-42(24-7-5-4-6-22(24)38-32(44)40-27-17-45-31(35)39-27)29-25(43)10-9-21(28(29)34)30-37-23-16-20(36)8-11-26(23)46-30/h4-11,16-17,43H,12-15,18-19H2,1-3H3,(H2,38,40,44)
InChIKeyAQEMNQCGNNNXNA-UHFFFAOYSA-N
MW677.27 g/mol
LogP9.09
Rot. Bonds5

About 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

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 (PubChem CID 136992577) has the molecular formula C34H34ClFN6O2S2 and a molecular weight of 677.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID136992577
Molecular FormulaC34H34ClFN6O2S2
Molecular Weight677.27 g/mol
Exact Mass676.19
IUPAC Name1-(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
SMILESCC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1csc(Cl)n1)c1c(O)ccc(-c3nc4cc(F)ccc4s3)c12
InChIInChI=1S/C34H34ClFN6O2S2/c1-33(2,3)18-41-14-12-34(13-15-41)19-42(24-7-5-4-6-22(24)38-32(44)40-27-17-45-31(35)39-27)29-25(43)10-9-21(28(29)34)30-37-23-16-20(36)8-11-26(23)46-30/h4-11,16-17,43H,12-15,18-19H2,1-3H3,(H2,38,40,44)
InChIKeyAQEMNQCGNNNXNA-UHFFFAOYSA-N
XLogP9.09
TPSA93.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.27
LogP ≤ 59.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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-(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
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
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
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
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-[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-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(3-fluoro-4-methylphenyl)urea
CID 118130528
1-[2-[1'-(2,2-dimethylpropyl)-4-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(4-methylphenyl)urea
CID 122518219
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
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-[[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1csc(Cl)n1)c1c(O)ccc(-c3nc4cc(F)ccc4s3)c12.
What is the InChIKey of 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?
The InChIKey is AQEMNQCGNNNXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClFN6O2S2/c1-33(2,3)18-41-14-12-34(13-15-41)19-42(24-7-5-4-6-22(24)38-32(44)40-27-17-45-31(35)39-27)29-25(43)10-9-21(28(29)34)30-37-23-16-20(36)8-11-26(23)46-30/h4-11,16-17,43H,12-15,18-19H2,1-3H3,(H2,38,40,44).
What are the key properties of 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?
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 has a molecular weight of 677.27 g/mol, XLogP of 9.09, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136992577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).