2-(5-amino-1,3,4-thiadiazol-2-yl)-1-[3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone

C21H24ClN7OS — CID 110128774

IUPAC2-(5-amino-1,3,4-thiadiazol-2-yl)-1-[3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCN(C)c1ncc(-c2ccc(Cl)cc2)c(C2CCCN(C(=O)Cc3nnc(N)s3)C2)n1
InChIInChI=1S/C21H24ClN7OS/c1-28(2)21-24-11-16(13-5-7-15(22)8-6-13)19(25-21)14-4-3-9-29(12-14)18(30)10-17-26-27-20(23)31-17/h5-8,11,14H,3-4,9-10,12H2,1-2H3,(H2,23,27)
InChIKeyKJLKSLJUJFUQFU-UHFFFAOYSA-N
MW457.99 g/mol
LogP3.25
Rot. Bonds5

About 2-(5-amino-1,3,4-thiadiazol-2-yl)-1-[3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone

2-(5-amino-1,3,4-thiadiazol-2-yl)-1-[3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone (PubChem CID 110128774) has the molecular formula C21H24ClN7OS and a molecular weight of 457.99 g/mol. Its IUPAC name is 2-(5-amino-1,3,4-thiadiazol-2-yl)-1-[3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(5-amino-1,3,4-thiadiazol-2-yl)-1-[3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone
PubChem CID110128774
Molecular FormulaC21H24ClN7OS
Molecular Weight457.99 g/mol
Exact Mass457.15
IUPAC Name2-(5-amino-1,3,4-thiadiazol-2-yl)-1-[3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCN(C)c1ncc(-c2ccc(Cl)cc2)c(C2CCCN(C(=O)Cc3nnc(N)s3)C2)n1
InChIInChI=1S/C21H24ClN7OS/c1-28(2)21-24-11-16(13-5-7-15(22)8-6-13)19(25-21)14-4-3-9-29(12-14)18(30)10-17-26-27-20(23)31-17/h5-8,11,14H,3-4,9-10,12H2,1-2H3,(H2,23,27)
InChIKeyKJLKSLJUJFUQFU-UHFFFAOYSA-N
XLogP3.25
TPSA101.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.99
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl] acetate
CID 124966477
1-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone
CID 92617978
1-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-3-ylethanone
CID 124964074
1-[(3S)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-ethoxyethanone
CID 124994728
1-[2-[(3S)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 92617363
1-[(3S)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylethanone
CID 92617470
1-[3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-(2-methylimidazo[1,2-a]pyridin-3-yl)ethanone
CID 110128751
1-[3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone
CID 110266641
4-[2-[3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl]morpholine-3,5-dione
CID 110128765
1-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 124991508
2-[2-[(3S)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione
CID 124990726
[3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 110266472

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-1,3,4-thiadiazol-2-yl)-1-[3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(5-amino-1,3,4-thiadiazol-2-yl)-1-[3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone (CID 110128774) is 2-(5-amino-1,3,4-thiadiazol-2-yl)-1-[3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(5-amino-1,3,4-thiadiazol-2-yl)-1-[3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(5-amino-1,3,4-thiadiazol-2-yl)-1-[3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone is CN(C)c1ncc(-c2ccc(Cl)cc2)c(C2CCCN(C(=O)Cc3nnc(N)s3)C2)n1.
What is the InChIKey of 2-(5-amino-1,3,4-thiadiazol-2-yl)-1-[3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone?
The InChIKey is KJLKSLJUJFUQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN7OS/c1-28(2)21-24-11-16(13-5-7-15(22)8-6-13)19(25-21)14-4-3-9-29(12-14)18(30)10-17-26-27-20(23)31-17/h5-8,11,14H,3-4,9-10,12H2,1-2H3,(H2,23,27).
What are the key properties of 2-(5-amino-1,3,4-thiadiazol-2-yl)-1-[3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone?
2-(5-amino-1,3,4-thiadiazol-2-yl)-1-[3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone has a molecular weight of 457.99 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-1,3,4-thiadiazol-2-yl)-1-[3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 110128774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).