3-(4-methyl-1,3-thiazol-5-yl)-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]propan-1-one

C21H29N3OS — CID 24790887

IUPAC3-(4-methyl-1,3-thiazol-5-yl)-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]propan-1-one
SMILESCc1ncsc1CCC(=O)N1CCCC(Nc2ccc(C(C)C)cc2)C1
InChIInChI=1S/C21H29N3OS/c1-15(2)17-6-8-18(9-7-17)23-19-5-4-12-24(13-19)21(25)11-10-20-16(3)22-14-26-20/h6-9,14-15,19,23H,4-5,10-13H2,1-3H3
InChIKeyDSAGNFIPBNWQQO-UHFFFAOYSA-N
MW371.55 g/mol
LogP4.61
Rot. Bonds6

About 3-(4-methyl-1,3-thiazol-5-yl)-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]propan-1-one

3-(4-methyl-1,3-thiazol-5-yl)-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]propan-1-one (PubChem CID 24790887) has the molecular formula C21H29N3OS and a molecular weight of 371.55 g/mol. Its IUPAC name is 3-(4-methyl-1,3-thiazol-5-yl)-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-methyl-1,3-thiazol-5-yl)-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]propan-1-one
PubChem CID24790887
Molecular FormulaC21H29N3OS
Molecular Weight371.55 g/mol
Exact Mass371.20
IUPAC Name3-(4-methyl-1,3-thiazol-5-yl)-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]propan-1-one
SMILESCc1ncsc1CCC(=O)N1CCCC(Nc2ccc(C(C)C)cc2)C1
InChIInChI=1S/C21H29N3OS/c1-15(2)17-6-8-18(9-7-17)23-19-5-4-12-24(13-19)21(25)11-10-20-16(3)22-14-26-20/h6-9,14-15,19,23H,4-5,10-13H2,1-3H3
InChIKeyDSAGNFIPBNWQQO-UHFFFAOYSA-N
XLogP4.61
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-1,3-thiazol-5-yl)-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-methyl-1,3-thiazol-5-yl)-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]propan-1-one (CID 24790887) is 3-(4-methyl-1,3-thiazol-5-yl)-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-methyl-1,3-thiazol-5-yl)-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-methyl-1,3-thiazol-5-yl)-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]propan-1-one is Cc1ncsc1CCC(=O)N1CCCC(Nc2ccc(C(C)C)cc2)C1.
What is the InChIKey of 3-(4-methyl-1,3-thiazol-5-yl)-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]propan-1-one?
The InChIKey is DSAGNFIPBNWQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3OS/c1-15(2)17-6-8-18(9-7-17)23-19-5-4-12-24(13-19)21(25)11-10-20-16(3)22-14-26-20/h6-9,14-15,19,23H,4-5,10-13H2,1-3H3.
What are the key properties of 3-(4-methyl-1,3-thiazol-5-yl)-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]propan-1-one?
3-(4-methyl-1,3-thiazol-5-yl)-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]propan-1-one has a molecular weight of 371.55 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-1,3-thiazol-5-yl)-1-[3-(4-propan-2-ylanilino)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 24790887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).