4-[[[4-[5-chloro-6-[(4-cyclohexylphenyl)methyl-methylamino]-3-pyridinyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid

C31H33ClN4O2S — CID 23023902

IUPAC4-[[[4-[5-chloro-6-[(4-cyclohexylphenyl)methyl-methylamino]-3-pyridinyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)c1nc(-c2cnc(N(C)Cc3ccc(C4CCCCC4)cc3)c(Cl)c2)cs1
InChIInChI=1S/C31H33ClN4O2S/c1-35(18-21-8-12-24(13-9-21)23-6-4-3-5-7-23)29-27(32)16-26(17-33-29)28-20-39-31(34-28)36(2)19-22-10-14-25(15-11-22)30(37)38/h8-17,20,23H,3-7,18-19H2,1-2H3,(H,37,38)
InChIKeyPABLRDSHFAIEKG-UHFFFAOYSA-N
MW561.15 g/mol
LogP7.88
Rot. Bonds9

About 4-[[[4-[5-chloro-6-[(4-cyclohexylphenyl)methyl-methylamino]-3-pyridinyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid

4-[[[4-[5-chloro-6-[(4-cyclohexylphenyl)methyl-methylamino]-3-pyridinyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid (PubChem CID 23023902) has the molecular formula C31H33ClN4O2S and a molecular weight of 561.15 g/mol. Its IUPAC name is 4-[[[4-[5-chloro-6-[(4-cyclohexylphenyl)methyl-methylamino]-3-pyridinyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4-[5-chloro-6-[(4-cyclohexylphenyl)methyl-methylamino]-3-pyridinyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid
PubChem CID23023902
Molecular FormulaC31H33ClN4O2S
Molecular Weight561.15 g/mol
Exact Mass560.20
IUPAC Name4-[[[4-[5-chloro-6-[(4-cyclohexylphenyl)methyl-methylamino]-3-pyridinyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)c1nc(-c2cnc(N(C)Cc3ccc(C4CCCCC4)cc3)c(Cl)c2)cs1
InChIInChI=1S/C31H33ClN4O2S/c1-35(18-21-8-12-24(13-9-21)23-6-4-3-5-7-23)29-27(32)16-26(17-33-29)28-20-39-31(34-28)36(2)19-22-10-14-25(15-11-22)30(37)38/h8-17,20,23H,3-7,18-19H2,1-2H3,(H,37,38)
InChIKeyPABLRDSHFAIEKG-UHFFFAOYSA-N
XLogP7.88
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.15
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[5-chloro-6-[(4-cyclohexylphenyl)methyl-methylamino]-3-pyridinyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[4-[5-chloro-6-[(4-cyclohexylphenyl)methyl-methylamino]-3-pyridinyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid (CID 23023902) is 4-[[[4-[5-chloro-6-[(4-cyclohexylphenyl)methyl-methylamino]-3-pyridinyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4-[5-chloro-6-[(4-cyclohexylphenyl)methyl-methylamino]-3-pyridinyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4-[5-chloro-6-[(4-cyclohexylphenyl)methyl-methylamino]-3-pyridinyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid is CN(Cc1ccc(C(=O)O)cc1)c1nc(-c2cnc(N(C)Cc3ccc(C4CCCCC4)cc3)c(Cl)c2)cs1.
What is the InChIKey of 4-[[[4-[5-chloro-6-[(4-cyclohexylphenyl)methyl-methylamino]-3-pyridinyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid?
The InChIKey is PABLRDSHFAIEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN4O2S/c1-35(18-21-8-12-24(13-9-21)23-6-4-3-5-7-23)29-27(32)16-26(17-33-29)28-20-39-31(34-28)36(2)19-22-10-14-25(15-11-22)30(37)38/h8-17,20,23H,3-7,18-19H2,1-2H3,(H,37,38).
What are the key properties of 4-[[[4-[5-chloro-6-[(4-cyclohexylphenyl)methyl-methylamino]-3-pyridinyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid?
4-[[[4-[5-chloro-6-[(4-cyclohexylphenyl)methyl-methylamino]-3-pyridinyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid has a molecular weight of 561.15 g/mol, XLogP of 7.88, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[5-chloro-6-[(4-cyclohexylphenyl)methyl-methylamino]-3-pyridinyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoic acid is sourced from PubChem (CID 23023902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).