6-[2-aminoethyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]methyl]carbamoyl]pyridine-3-carboxylic acid

C33H38N4O4S — CID 58655815

IUPAC6-[2-aminoethyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]methyl]carbamoyl]pyridine-3-carboxylic acid
SMILESCCCC(CCC)c1ccc(OCc2ccc(-c3csc(CN(CCN)C(=O)c4ccc(C(=O)O)cn4)n3)cc2)cc1
InChIInChI=1S/C33H38N4O4S/c1-3-5-24(6-4-2)25-11-14-28(15-12-25)41-21-23-7-9-26(10-8-23)30-22-42-31(36-30)20-37(18-17-34)32(38)29-16-13-27(19-35-29)33(39)40/h7-16,19,22,24H,3-6,17-18,20-21,34H2,1-2H3,(H,39,40)
InChIKeyPNVWHVLJYQYAJR-UHFFFAOYSA-N
MW586.76 g/mol
LogP6.77
Rot. Bonds15

About 6-[2-aminoethyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]methyl]carbamoyl]pyridine-3-carboxylic acid

6-[2-aminoethyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]methyl]carbamoyl]pyridine-3-carboxylic acid (PubChem CID 58655815) has the molecular formula C33H38N4O4S and a molecular weight of 586.76 g/mol. Its IUPAC name is 6-[2-aminoethyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]methyl]carbamoyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-aminoethyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]methyl]carbamoyl]pyridine-3-carboxylic acid
PubChem CID58655815
Molecular FormulaC33H38N4O4S
Molecular Weight586.76 g/mol
Exact Mass586.26
IUPAC Name6-[2-aminoethyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]methyl]carbamoyl]pyridine-3-carboxylic acid
SMILESCCCC(CCC)c1ccc(OCc2ccc(-c3csc(CN(CCN)C(=O)c4ccc(C(=O)O)cn4)n3)cc2)cc1
InChIInChI=1S/C33H38N4O4S/c1-3-5-24(6-4-2)25-11-14-28(15-12-25)41-21-23-7-9-26(10-8-23)30-22-42-31(36-30)20-37(18-17-34)32(38)29-16-13-27(19-35-29)33(39)40/h7-16,19,22,24H,3-6,17-18,20-21,34H2,1-2H3,(H,39,40)
InChIKeyPNVWHVLJYQYAJR-UHFFFAOYSA-N
XLogP6.77
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.76
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methoxy]benzoic acid
CID 58655576
2-[benzoyl-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid
CID 23080354
2-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]acetic acid
CID 11203827
4-[1-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]benzoic acid
CID 58655640
sodium 2-[(5-tert-butyl-1,3-thiazol-2-yl)methyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetate
CID 134817243
3-[4-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]piperazin-1-yl]benzoic acid
CID 58655617
2-[2-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]-3-oxo-3-phenylpropanoic acid
CID 91106381
2-(chloromethyl)-4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazole;methyl 5-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methoxy]pyridine-3-carboxylate;methyl 5-hydroxypyridine-3-carboxylate
CID 161324765
4-[[[4-[4-[(4-heptan-4-yl-N-propan-2-ylanilino)methyl]phenyl]-1,3-thiazol-2-yl]methyl-(2-methylpropyl)carbamoyl]amino]benzoic acid
CID 23080457
2-[benzyl-[[4-[4-[(4-heptan-4-ylphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid
CID 11295879
2-[(5-tert-butyl-1,3-thiazol-2-yl)methyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]thiophen-2-yl]methyl]amino]acetic acid
CID 23080373
4-[[4-[5-heptan-4-yl-1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]-1,3-thiazol-2-yl]methoxy]benzoic acid
CID 58655689

Frequently Asked Questions

What is the IUPAC name of 6-[2-aminoethyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]methyl]carbamoyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[2-aminoethyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]methyl]carbamoyl]pyridine-3-carboxylic acid (CID 58655815) is 6-[2-aminoethyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]methyl]carbamoyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[2-aminoethyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]methyl]carbamoyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[2-aminoethyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]methyl]carbamoyl]pyridine-3-carboxylic acid is CCCC(CCC)c1ccc(OCc2ccc(-c3csc(CN(CCN)C(=O)c4ccc(C(=O)O)cn4)n3)cc2)cc1.
What is the InChIKey of 6-[2-aminoethyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]methyl]carbamoyl]pyridine-3-carboxylic acid?
The InChIKey is PNVWHVLJYQYAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O4S/c1-3-5-24(6-4-2)25-11-14-28(15-12-25)41-21-23-7-9-26(10-8-23)30-22-42-31(36-30)20-37(18-17-34)32(38)29-16-13-27(19-35-29)33(39)40/h7-16,19,22,24H,3-6,17-18,20-21,34H2,1-2H3,(H,39,40).
What are the key properties of 6-[2-aminoethyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]methyl]carbamoyl]pyridine-3-carboxylic acid?
6-[2-aminoethyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]methyl]carbamoyl]pyridine-3-carboxylic acid has a molecular weight of 586.76 g/mol, XLogP of 6.77, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-aminoethyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]methyl]carbamoyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 58655815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).