2-[4-[(5-chloro-1,3-thiazol-2-yl)carbamoyl-(cyclopropylmethyl)amino]phenoxy]-2-methylpropanoic acid

C18H20ClN3O4S — CID 71816229

IUPAC2-[4-[(5-chloro-1,3-thiazol-2-yl)carbamoyl-(cyclopropylmethyl)amino]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(N(CC2CC2)C(=O)Nc2ncc(Cl)s2)cc1)C(=O)O
InChIInChI=1S/C18H20ClN3O4S/c1-18(2,15(23)24)26-13-7-5-12(6-8-13)22(10-11-3-4-11)17(25)21-16-20-9-14(19)27-16/h5-9,11H,3-4,10H2,1-2H3,(H,23,24)(H,20,21,25)
InChIKeyWREOPRMUUJVBMG-UHFFFAOYSA-N
MW409.90 g/mol
LogP4.49
Rot. Bonds7

About 2-[4-[(5-chloro-1,3-thiazol-2-yl)carbamoyl-(cyclopropylmethyl)amino]phenoxy]-2-methylpropanoic acid

2-[4-[(5-chloro-1,3-thiazol-2-yl)carbamoyl-(cyclopropylmethyl)amino]phenoxy]-2-methylpropanoic acid (PubChem CID 71816229) has the molecular formula C18H20ClN3O4S and a molecular weight of 409.90 g/mol. Its IUPAC name is 2-[4-[(5-chloro-1,3-thiazol-2-yl)carbamoyl-(cyclopropylmethyl)amino]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[(5-chloro-1,3-thiazol-2-yl)carbamoyl-(cyclopropylmethyl)amino]phenoxy]-2-methylpropanoic acid
PubChem CID71816229
Molecular FormulaC18H20ClN3O4S
Molecular Weight409.90 g/mol
Exact Mass409.09
IUPAC Name2-[4-[(5-chloro-1,3-thiazol-2-yl)carbamoyl-(cyclopropylmethyl)amino]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(N(CC2CC2)C(=O)Nc2ncc(Cl)s2)cc1)C(=O)O
InChIInChI=1S/C18H20ClN3O4S/c1-18(2,15(23)24)26-13-7-5-12(6-8-13)22(10-11-3-4-11)17(25)21-16-20-9-14(19)27-16/h5-9,11H,3-4,10H2,1-2H3,(H,23,24)(H,20,21,25)
InChIKeyWREOPRMUUJVBMG-UHFFFAOYSA-N
XLogP4.49
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-chloro-1,3-thiazol-2-yl)carbamoyl-(cyclopropylmethyl)amino]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[(5-chloro-1,3-thiazol-2-yl)carbamoyl-(cyclopropylmethyl)amino]phenoxy]-2-methylpropanoic acid (CID 71816229) is 2-[4-[(5-chloro-1,3-thiazol-2-yl)carbamoyl-(cyclopropylmethyl)amino]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[(5-chloro-1,3-thiazol-2-yl)carbamoyl-(cyclopropylmethyl)amino]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[(5-chloro-1,3-thiazol-2-yl)carbamoyl-(cyclopropylmethyl)amino]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(N(CC2CC2)C(=O)Nc2ncc(Cl)s2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[(5-chloro-1,3-thiazol-2-yl)carbamoyl-(cyclopropylmethyl)amino]phenoxy]-2-methylpropanoic acid?
The InChIKey is WREOPRMUUJVBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O4S/c1-18(2,15(23)24)26-13-7-5-12(6-8-13)22(10-11-3-4-11)17(25)21-16-20-9-14(19)27-16/h5-9,11H,3-4,10H2,1-2H3,(H,23,24)(H,20,21,25).
What are the key properties of 2-[4-[(5-chloro-1,3-thiazol-2-yl)carbamoyl-(cyclopropylmethyl)amino]phenoxy]-2-methylpropanoic acid?
2-[4-[(5-chloro-1,3-thiazol-2-yl)carbamoyl-(cyclopropylmethyl)amino]phenoxy]-2-methylpropanoic acid has a molecular weight of 409.90 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-chloro-1,3-thiazol-2-yl)carbamoyl-(cyclopropylmethyl)amino]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 71816229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).