2-[1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-cyclopentyl-8-(hydroxymethyl)-2-oxoazocan-3-yl]acetic acid

C24H29ClN2O4S — CID 66586400

IUPAC2-[1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-cyclopentyl-8-(hydroxymethyl)-2-oxoazocan-3-yl]acetic acid
SMILESO=C(O)CC1C(=O)N(c2nc(-c3ccccc3Cl)cs2)C(CO)CCCC1C1CCCC1
InChIInChI=1S/C24H29ClN2O4S/c25-20-11-4-3-9-18(20)21-14-32-24(26-21)27-16(13-28)8-5-10-17(15-6-1-2-7-15)19(23(27)31)12-22(29)30/h3-4,9,11,14-17,19,28H,1-2,5-8,10,12-13H2,(H,29,30)
InChIKeyUPFMKXINPNFSNT-UHFFFAOYSA-N
MW477.03 g/mol
LogP5.24
Rot. Bonds6

About 2-[1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-cyclopentyl-8-(hydroxymethyl)-2-oxoazocan-3-yl]acetic acid

2-[1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-cyclopentyl-8-(hydroxymethyl)-2-oxoazocan-3-yl]acetic acid (PubChem CID 66586400) has the molecular formula C24H29ClN2O4S and a molecular weight of 477.03 g/mol. Its IUPAC name is 2-[1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-cyclopentyl-8-(hydroxymethyl)-2-oxoazocan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-cyclopentyl-8-(hydroxymethyl)-2-oxoazocan-3-yl]acetic acid
PubChem CID66586400
Molecular FormulaC24H29ClN2O4S
Molecular Weight477.03 g/mol
Exact Mass476.15
IUPAC Name2-[1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-cyclopentyl-8-(hydroxymethyl)-2-oxoazocan-3-yl]acetic acid
SMILESO=C(O)CC1C(=O)N(c2nc(-c3ccccc3Cl)cs2)C(CO)CCCC1C1CCCC1
InChIInChI=1S/C24H29ClN2O4S/c25-20-11-4-3-9-18(20)21-14-32-24(26-21)27-16(13-28)8-5-10-17(15-6-1-2-7-15)19(23(27)31)12-22(29)30/h3-4,9,11,14-17,19,28H,1-2,5-8,10,12-13H2,(H,29,30)
InChIKeyUPFMKXINPNFSNT-UHFFFAOYSA-N
XLogP5.24
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.03
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-cyclopentyl-8-(hydroxymethyl)-2-oxoazocan-3-yl]acetic acid?
The IUPAC name of 2-[1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-cyclopentyl-8-(hydroxymethyl)-2-oxoazocan-3-yl]acetic acid (CID 66586400) is 2-[1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-cyclopentyl-8-(hydroxymethyl)-2-oxoazocan-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-cyclopentyl-8-(hydroxymethyl)-2-oxoazocan-3-yl]acetic acid?
The canonical SMILES for 2-[1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-cyclopentyl-8-(hydroxymethyl)-2-oxoazocan-3-yl]acetic acid is O=C(O)CC1C(=O)N(c2nc(-c3ccccc3Cl)cs2)C(CO)CCCC1C1CCCC1.
What is the InChIKey of 2-[1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-cyclopentyl-8-(hydroxymethyl)-2-oxoazocan-3-yl]acetic acid?
The InChIKey is UPFMKXINPNFSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O4S/c25-20-11-4-3-9-18(20)21-14-32-24(26-21)27-16(13-28)8-5-10-17(15-6-1-2-7-15)19(23(27)31)12-22(29)30/h3-4,9,11,14-17,19,28H,1-2,5-8,10,12-13H2,(H,29,30).
What are the key properties of 2-[1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-cyclopentyl-8-(hydroxymethyl)-2-oxoazocan-3-yl]acetic acid?
2-[1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-cyclopentyl-8-(hydroxymethyl)-2-oxoazocan-3-yl]acetic acid has a molecular weight of 477.03 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-cyclopentyl-8-(hydroxymethyl)-2-oxoazocan-3-yl]acetic acid is sourced from PubChem (CID 66586400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).