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

C60H61Cl3FN11O4S2 — CID 144565835

IUPAC1-(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
SMILESCC(Cc1cnc(N2CC3(CCN(CC(C)(C)C)CC3)c3c(Cl)ccc(O)c32)c(NC(=O)Nc2nc3ccc(F)cc3s2)c1)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1nc3ccc(Cl)cc3s1)c1c(O)ccc(Cl)c12
InChIInChI=1S/C60H61Cl3FN11O4S2/c1-34(30-72-21-17-59(18-22-72)32-74(51-45(76)15-11-38(62)49(51)59)44-8-6-5-7-40(44)66-54(78)70-56-68-41-13-9-36(61)27-47(41)80-56)25-35-26-43(67-55(79)71-57-69-42-14-10-37(64)28-48(42)81-57)53(65-29-35)75-33-60(50-39(63)12-16-46(77)52(50)75)19-23-73(24-20-60)31-58(2,3)4/h5-16,26-29,34,76-77H,17-25,30-33H2,1-4H3,(H2,66,68,70,78)(H2,67,69,71,79)
InChIKeyLTIKTBDRRKBPDH-UHFFFAOYSA-N
MW1189.71 g/mol
LogP14.99
Rot. Bonds11

About 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

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 (PubChem CID 144565835) has the molecular formula C60H61Cl3FN11O4S2 and a molecular weight of 1189.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID144565835
Molecular FormulaC60H61Cl3FN11O4S2
Molecular Weight1189.71 g/mol
Exact Mass1187.34
IUPAC Name1-(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
SMILESCC(Cc1cnc(N2CC3(CCN(CC(C)(C)C)CC3)c3c(Cl)ccc(O)c32)c(NC(=O)Nc2nc3ccc(F)cc3s2)c1)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1nc3ccc(Cl)cc3s1)c1c(O)ccc(Cl)c12
InChIInChI=1S/C60H61Cl3FN11O4S2/c1-34(30-72-21-17-59(18-22-72)32-74(51-45(76)15-11-38(62)49(51)59)44-8-6-5-7-40(44)66-54(78)70-56-68-41-13-9-36(61)27-47(41)80-56)25-35-26-43(67-55(79)71-57-69-42-14-10-37(64)28-48(42)81-57)53(65-29-35)75-33-60(50-39(63)12-16-46(77)52(50)75)19-23-73(24-20-60)31-58(2,3)4/h5-16,26-29,34,76-77H,17-25,30-33H2,1-4H3,(H2,66,68,70,78)(H2,67,69,71,79)
InChIKeyLTIKTBDRRKBPDH-UHFFFAOYSA-N
XLogP14.99
TPSA174.35 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001189.71
LogP ≤ 514.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(Cc1cnc(N2CC3(CCN(CC(C)(C)C)CC3)c3c(Cl)ccc(O)c32)c(NC(=O)Nc2nc3ccc(F)cc3s2)c1)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1nc3ccc(Cl)cc3s1)c1c(O)ccc(Cl)c12.
What is the InChIKey of 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?
The InChIKey is LTIKTBDRRKBPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H61Cl3FN11O4S2/c1-34(30-72-21-17-59(18-22-72)32-74(51-45(76)15-11-38(62)49(51)59)44-8-6-5-7-40(44)66-54(78)70-56-68-41-13-9-36(61)27-47(41)80-56)25-35-26-43(67-55(79)71-57-69-42-14-10-37(64)28-48(42)81-57)53(65-29-35)75-33-60(50-39(63)12-16-46(77)52(50)75)19-23-73(24-20-60)31-58(2,3)4/h5-16,26-29,34,76-77H,17-25,30-33H2,1-4H3,(H2,66,68,70,78)(H2,67,69,71,79).
What are the key properties of 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?
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 has a molecular weight of 1189.71 g/mol, XLogP of 14.99, 11 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144565835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).