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

C29H29FN4O4S — CID 68947840

IUPAC2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1,2-thiazol-3-yl]phenyl]propanoic acid
SMILESCCc1cc(F)cc(C)c1C(=O)NC(Cc1ccc(-c2cc(CNc3cc(OC)ccn3)sn2)cc1)C(=O)O
InChIInChI=1S/C29H29FN4O4S/c1-4-19-13-21(30)11-17(2)27(19)28(35)33-25(29(36)37)12-18-5-7-20(8-6-18)24-15-23(39-34-24)16-32-26-14-22(38-3)9-10-31-26/h5-11,13-15,25H,4,12,16H2,1-3H3,(H,31,32)(H,33,35)(H,36,37)
InChIKeyWGDNIYXUVJQPRB-UHFFFAOYSA-N
MW548.64 g/mol
LogP5.26
Rot. Bonds11

About 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

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 (PubChem CID 68947840) has the molecular formula C29H29FN4O4S and a molecular weight of 548.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1,2-thiazol-3-yl]phenyl]propanoic acid
PubChem CID68947840
Molecular FormulaC29H29FN4O4S
Molecular Weight548.64 g/mol
Exact Mass548.19
IUPAC Name2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[[(4-methoxy-2-pyridinyl)amino]methyl]-1,2-thiazol-3-yl]phenyl]propanoic acid
SMILESCCc1cc(F)cc(C)c1C(=O)NC(Cc1ccc(-c2cc(CNc3cc(OC)ccn3)sn2)cc1)C(=O)O
InChIInChI=1S/C29H29FN4O4S/c1-4-19-13-21(30)11-17(2)27(19)28(35)33-25(29(36)37)12-18-5-7-20(8-6-18)24-15-23(39-34-24)16-32-26-14-22(38-3)9-10-31-26/h5-11,13-15,25H,4,12,16H2,1-3H3,(H,31,32)(H,33,35)(H,36,37)
InChIKeyWGDNIYXUVJQPRB-UHFFFAOYSA-N
XLogP5.26
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.64
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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-[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-[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-methoxy-2-pyridinyl)amino]methyl]pyrazol-1-yl]phenyl]propanoic acid
CID 24874985
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
2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]-1,2-oxazol-3-yl]phenyl]propanoic acid
CID 68948082
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-[5-[[(4-methyl-2-pyridinyl)amino]methyl]-1,3-oxazol-2-yl]phenyl]propanoic acid
CID 68945540
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
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-[(1H-imidazol-2-ylamino)methyl]thiophen-2-yl]phenyl]propanoic acid
CID 69010991
2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]propanoic acid
CID 69009835

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc(F)cc(C)c1C(=O)NC(Cc1ccc(-c2cc(CNc3cc(OC)ccn3)sn2)cc1)C(=O)O.
What is the InChIKey of 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?
The InChIKey is WGDNIYXUVJQPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O4S/c1-4-19-13-21(30)11-17(2)27(19)28(35)33-25(29(36)37)12-18-5-7-20(8-6-18)24-15-23(39-34-24)16-32-26-14-22(38-3)9-10-31-26/h5-11,13-15,25H,4,12,16H2,1-3H3,(H,31,32)(H,33,35)(H,36,37).
What are the key properties of 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?
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 has a molecular weight of 548.64 g/mol, XLogP of 5.26, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68947840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).