3-[4-[2-[[(4-methoxy-2-pyridinyl)amino]methyl]-1,3-thiazol-4-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid

C29H30N4O4S — CID 68949082

IUPAC3-[4-[2-[[(4-methoxy-2-pyridinyl)amino]methyl]-1,3-thiazol-4-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
SMILESCOc1ccnc(NCc2nc(-c3ccc(CC(NC(=O)c4c(C)cc(C)cc4C)C(=O)O)cc3)cs2)c1
InChIInChI=1S/C29H30N4O4S/c1-17-11-18(2)27(19(3)12-17)28(34)33-23(29(35)36)13-20-5-7-21(8-6-20)24-16-38-26(32-24)15-31-25-14-22(37-4)9-10-30-25/h5-12,14,16,23H,13,15H2,1-4H3,(H,30,31)(H,33,34)(H,35,36)
InChIKeyHKIWULZYOJPPKK-UHFFFAOYSA-N
MW530.65 g/mol
LogP5.18
Rot. Bonds10

About 3-[4-[2-[[(4-methoxy-2-pyridinyl)amino]methyl]-1,3-thiazol-4-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid

3-[4-[2-[[(4-methoxy-2-pyridinyl)amino]methyl]-1,3-thiazol-4-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid (PubChem CID 68949082) has the molecular formula C29H30N4O4S and a molecular weight of 530.65 g/mol. Its IUPAC name is 3-[4-[2-[[(4-methoxy-2-pyridinyl)amino]methyl]-1,3-thiazol-4-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[[(4-methoxy-2-pyridinyl)amino]methyl]-1,3-thiazol-4-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
PubChem CID68949082
Molecular FormulaC29H30N4O4S
Molecular Weight530.65 g/mol
Exact Mass530.20
IUPAC Name3-[4-[2-[[(4-methoxy-2-pyridinyl)amino]methyl]-1,3-thiazol-4-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
SMILESCOc1ccnc(NCc2nc(-c3ccc(CC(NC(=O)c4c(C)cc(C)cc4C)C(=O)O)cc3)cs2)c1
InChIInChI=1S/C29H30N4O4S/c1-17-11-18(2)27(19(3)12-17)28(34)33-23(29(35)36)13-20-5-7-21(8-6-20)24-16-38-26(32-24)15-31-25-14-22(37-4)9-10-30-25/h5-12,14,16,23H,13,15H2,1-4H3,(H,30,31)(H,33,34)(H,35,36)
InChIKeyHKIWULZYOJPPKK-UHFFFAOYSA-N
XLogP5.18
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.65
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-[2-[(1H-imidazol-2-ylamino)methyl]-1,3-thiazol-4-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
CID 69010736
3-[4-[5-[[(4-methoxy-2-pyridinyl)amino]methyl]furan-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
CID 24875227
2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1,2-thiazol-3-yl]phenyl]propanoic acid
CID 68947840
2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]-1H-pyrrol-2-yl]phenyl]propanoic acid
CID 24874854
2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[3-[[(4-methoxy-2-pyridinyl)amino]methyl]-1,2-oxazol-5-yl]phenyl]propanoic acid
CID 68950790
2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1,3,4-oxadiazol-2-yl]phenyl]propanoic acid
CID 69075298
2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]thiophen-2-yl]phenyl]propanoic acid
CID 68948975
2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]pyrazol-1-yl]phenyl]propanoic acid
CID 24874985
3-[4-[2-[[(4-methoxy-2-pyridinyl)amino]methyl]-1H-imidazol-5-yl]phenyl]-2-(2,4,6-trimethylanilino)propanoic acid
CID 69009460
2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[3-[[(4-methoxy-2-pyridinyl)amino]methyl]pyrazol-1-yl]phenyl]propanoic acid
CID 69074595
4-methoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyridin-2-amine
CID 115777095
3-[4-[5-[(1H-imidazol-2-ylamino)methyl]-1,3,4-thiadiazol-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
CID 69006556

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[(4-methoxy-2-pyridinyl)amino]methyl]-1,3-thiazol-4-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The IUPAC name of 3-[4-[2-[[(4-methoxy-2-pyridinyl)amino]methyl]-1,3-thiazol-4-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid (CID 68949082) is 3-[4-[2-[[(4-methoxy-2-pyridinyl)amino]methyl]-1,3-thiazol-4-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[4-[2-[[(4-methoxy-2-pyridinyl)amino]methyl]-1,3-thiazol-4-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[4-[2-[[(4-methoxy-2-pyridinyl)amino]methyl]-1,3-thiazol-4-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid is COc1ccnc(NCc2nc(-c3ccc(CC(NC(=O)c4c(C)cc(C)cc4C)C(=O)O)cc3)cs2)c1.
What is the InChIKey of 3-[4-[2-[[(4-methoxy-2-pyridinyl)amino]methyl]-1,3-thiazol-4-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The InChIKey is HKIWULZYOJPPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4S/c1-17-11-18(2)27(19(3)12-17)28(34)33-23(29(35)36)13-20-5-7-21(8-6-20)24-16-38-26(32-24)15-31-25-14-22(37-4)9-10-30-25/h5-12,14,16,23H,13,15H2,1-4H3,(H,30,31)(H,33,34)(H,35,36).
What are the key properties of 3-[4-[2-[[(4-methoxy-2-pyridinyl)amino]methyl]-1,3-thiazol-4-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
3-[4-[2-[[(4-methoxy-2-pyridinyl)amino]methyl]-1,3-thiazol-4-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid has a molecular weight of 530.65 g/mol, XLogP of 5.18, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[[(4-methoxy-2-pyridinyl)amino]methyl]-1,3-thiazol-4-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 68949082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).