2-[4-chloro-2-[(4R)-5-(cyclohexylmethoxycarbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid

C22H25ClN2O5S — CID 72948880

IUPAC2-[4-chloro-2-[(4R)-5-(cyclohexylmethoxycarbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1[C@@H]1c2scnc2CCN1C(=O)OCC1CCCCC1
InChIInChI=1S/C22H25ClN2O5S/c23-15-6-7-18(29-12-19(26)27)16(10-15)20-21-17(24-13-31-21)8-9-25(20)22(28)30-11-14-4-2-1-3-5-14/h6-7,10,13-14,20H,1-5,8-9,11-12H2,(H,26,27)/t20-/m1/s1
InChIKeySEFFNWAFLMLGTQ-HXUWFJFHSA-N
MW464.97 g/mol
LogP4.92
Rot. Bonds6

About 2-[4-chloro-2-[(4R)-5-(cyclohexylmethoxycarbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid

2-[4-chloro-2-[(4R)-5-(cyclohexylmethoxycarbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid (PubChem CID 72948880) has the molecular formula C22H25ClN2O5S and a molecular weight of 464.97 g/mol. Its IUPAC name is 2-[4-chloro-2-[(4R)-5-(cyclohexylmethoxycarbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[(4R)-5-(cyclohexylmethoxycarbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid
PubChem CID72948880
Molecular FormulaC22H25ClN2O5S
Molecular Weight464.97 g/mol
Exact Mass464.12
IUPAC Name2-[4-chloro-2-[(4R)-5-(cyclohexylmethoxycarbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1[C@@H]1c2scnc2CCN1C(=O)OCC1CCCCC1
InChIInChI=1S/C22H25ClN2O5S/c23-15-6-7-18(29-12-19(26)27)16(10-15)20-21-17(24-13-31-21)8-9-25(20)22(28)30-11-14-4-2-1-3-5-14/h6-7,10,13-14,20H,1-5,8-9,11-12H2,(H,26,27)/t20-/m1/s1
InChIKeySEFFNWAFLMLGTQ-HXUWFJFHSA-N
XLogP4.92
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.97
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(4R)-5-(cyclohexylmethoxycarbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[(4R)-5-(cyclohexylmethoxycarbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid (CID 72948880) is 2-[4-chloro-2-[(4R)-5-(cyclohexylmethoxycarbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[(4R)-5-(cyclohexylmethoxycarbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[(4R)-5-(cyclohexylmethoxycarbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1[C@@H]1c2scnc2CCN1C(=O)OCC1CCCCC1.
What is the InChIKey of 2-[4-chloro-2-[(4R)-5-(cyclohexylmethoxycarbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid?
The InChIKey is SEFFNWAFLMLGTQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H25ClN2O5S/c23-15-6-7-18(29-12-19(26)27)16(10-15)20-21-17(24-13-31-21)8-9-25(20)22(28)30-11-14-4-2-1-3-5-14/h6-7,10,13-14,20H,1-5,8-9,11-12H2,(H,26,27)/t20-/m1/s1.
What are the key properties of 2-[4-chloro-2-[(4R)-5-(cyclohexylmethoxycarbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid?
2-[4-chloro-2-[(4R)-5-(cyclohexylmethoxycarbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid has a molecular weight of 464.97 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[(4R)-5-(cyclohexylmethoxycarbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid is sourced from PubChem (CID 72948880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).