2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]ethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamic acid

C22H25ClN4O2S — CID 67395655

IUPAC2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]ethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamic acid
SMILESCc1nc(CN(CCC2CCN(c3ccc4cc(Cl)ccc4n3)CC2)C(=O)O)cs1
InChIInChI=1S/C22H25ClN4O2S/c1-15-24-19(14-30-15)13-27(22(28)29)11-8-16-6-9-26(10-7-16)21-5-2-17-12-18(23)3-4-20(17)25-21/h2-5,12,14,16H,6-11,13H2,1H3,(H,28,29)
InChIKeyPELWDAUNBSDNHA-UHFFFAOYSA-N
MW444.99 g/mol
LogP5.44
Rot. Bonds6

About 2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]ethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamic acid

2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]ethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamic acid (PubChem CID 67395655) has the molecular formula C22H25ClN4O2S and a molecular weight of 444.99 g/mol. Its IUPAC name is 2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]ethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamic acid.

Molecular Properties

Compound Name2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]ethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamic acid
PubChem CID67395655
Molecular FormulaC22H25ClN4O2S
Molecular Weight444.99 g/mol
Exact Mass444.14
IUPAC Name2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]ethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamic acid
SMILESCc1nc(CN(CCC2CCN(c3ccc4cc(Cl)ccc4n3)CC2)C(=O)O)cs1
InChIInChI=1S/C22H25ClN4O2S/c1-15-24-19(14-30-15)13-27(22(28)29)11-8-16-6-9-26(10-7-16)21-5-2-17-12-18(23)3-4-20(17)25-21/h2-5,12,14,16H,6-11,13H2,1H3,(H,28,29)
InChIKeyPELWDAUNBSDNHA-UHFFFAOYSA-N
XLogP5.44
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.99
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]ethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamic acid?
The IUPAC name of 2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]ethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamic acid (CID 67395655) is 2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]ethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamic acid.
What is the SMILES notation for 2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]ethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamic acid?
The canonical SMILES for 2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]ethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamic acid is Cc1nc(CN(CCC2CCN(c3ccc4cc(Cl)ccc4n3)CC2)C(=O)O)cs1.
What is the InChIKey of 2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]ethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamic acid?
The InChIKey is PELWDAUNBSDNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O2S/c1-15-24-19(14-30-15)13-27(22(28)29)11-8-16-6-9-26(10-7-16)21-5-2-17-12-18(23)3-4-20(17)25-21/h2-5,12,14,16H,6-11,13H2,1H3,(H,28,29).
What are the key properties of 2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]ethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamic acid?
2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]ethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamic acid has a molecular weight of 444.99 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]ethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamic acid is sourced from PubChem (CID 67395655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).