5-chloro-2-[[6-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-azaspiro[2.5]octan-7-yl]-methylamino]benzoic acid

C26H25ClFN3O3S — CID 66883701

IUPAC5-chloro-2-[[6-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-azaspiro[2.5]octan-7-yl]-methylamino]benzoic acid
SMILESCc1nc(C(=O)N2CCC3(CC3)CC2N(C)c2ccc(Cl)cc2C(=O)O)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C26H25ClFN3O3S/c1-15-29-22(23(35-15)16-3-6-18(28)7-4-16)24(32)31-12-11-26(9-10-26)14-21(31)30(2)20-8-5-17(27)13-19(20)25(33)34/h3-8,13,21H,9-12,14H2,1-2H3,(H,33,34)
InChIKeyBVMSNJDWVHVTSQ-UHFFFAOYSA-N
MW514.02 g/mol
LogP6.09
Rot. Bonds5

About 5-chloro-2-[[6-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-azaspiro[2.5]octan-7-yl]-methylamino]benzoic acid

5-chloro-2-[[6-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-azaspiro[2.5]octan-7-yl]-methylamino]benzoic acid (PubChem CID 66883701) has the molecular formula C26H25ClFN3O3S and a molecular weight of 514.02 g/mol. Its IUPAC name is 5-chloro-2-[[6-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-azaspiro[2.5]octan-7-yl]-methylamino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[[6-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-azaspiro[2.5]octan-7-yl]-methylamino]benzoic acid
PubChem CID66883701
Molecular FormulaC26H25ClFN3O3S
Molecular Weight514.02 g/mol
Exact Mass513.13
IUPAC Name5-chloro-2-[[6-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-azaspiro[2.5]octan-7-yl]-methylamino]benzoic acid
SMILESCc1nc(C(=O)N2CCC3(CC3)CC2N(C)c2ccc(Cl)cc2C(=O)O)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C26H25ClFN3O3S/c1-15-29-22(23(35-15)16-3-6-18(28)7-4-16)24(32)31-12-11-26(9-10-26)14-21(31)30(2)20-8-5-17(27)13-19(20)25(33)34/h3-8,13,21H,9-12,14H2,1-2H3,(H,33,34)
InChIKeyBVMSNJDWVHVTSQ-UHFFFAOYSA-N
XLogP6.09
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.02
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[6-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-azaspiro[2.5]octan-7-yl]-methylamino]benzoic acid?
The IUPAC name of 5-chloro-2-[[6-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-azaspiro[2.5]octan-7-yl]-methylamino]benzoic acid (CID 66883701) is 5-chloro-2-[[6-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-azaspiro[2.5]octan-7-yl]-methylamino]benzoic acid.
What is the SMILES notation for 5-chloro-2-[[6-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-azaspiro[2.5]octan-7-yl]-methylamino]benzoic acid?
The canonical SMILES for 5-chloro-2-[[6-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-azaspiro[2.5]octan-7-yl]-methylamino]benzoic acid is Cc1nc(C(=O)N2CCC3(CC3)CC2N(C)c2ccc(Cl)cc2C(=O)O)c(-c2ccc(F)cc2)s1.
What is the InChIKey of 5-chloro-2-[[6-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-azaspiro[2.5]octan-7-yl]-methylamino]benzoic acid?
The InChIKey is BVMSNJDWVHVTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN3O3S/c1-15-29-22(23(35-15)16-3-6-18(28)7-4-16)24(32)31-12-11-26(9-10-26)14-21(31)30(2)20-8-5-17(27)13-19(20)25(33)34/h3-8,13,21H,9-12,14H2,1-2H3,(H,33,34).
What are the key properties of 5-chloro-2-[[6-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-azaspiro[2.5]octan-7-yl]-methylamino]benzoic acid?
5-chloro-2-[[6-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-azaspiro[2.5]octan-7-yl]-methylamino]benzoic acid has a molecular weight of 514.02 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[6-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-azaspiro[2.5]octan-7-yl]-methylamino]benzoic acid is sourced from PubChem (CID 66883701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).