1-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-(4-pyridin-3-ylphenyl)ethanone

C27H28N4OS — CID 159771460

IUPAC1-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-(4-pyridin-3-ylphenyl)ethanone
SMILESCc1cc(C(=O)Cc2ccc(-c3cccnc3)cc2)n(Cc2csc(N3CCCCC3)n2)c1
InChIInChI=1S/C27H28N4OS/c1-20-14-25(26(32)15-21-7-9-22(10-8-21)23-6-5-11-28-16-23)31(17-20)18-24-19-33-27(29-24)30-12-3-2-4-13-30/h5-11,14,16-17,19H,2-4,12-13,15,18H2,1H3
InChIKeyNGDXJJCTTYRKOK-UHFFFAOYSA-N
MW456.62 g/mol
LogP5.78
Rot. Bonds7

About 1-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-(4-pyridin-3-ylphenyl)ethanone

1-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-(4-pyridin-3-ylphenyl)ethanone (PubChem CID 159771460) has the molecular formula C27H28N4OS and a molecular weight of 456.62 g/mol. Its IUPAC name is 1-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-(4-pyridin-3-ylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-(4-pyridin-3-ylphenyl)ethanone
PubChem CID159771460
Molecular FormulaC27H28N4OS
Molecular Weight456.62 g/mol
Exact Mass456.20
IUPAC Name1-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-(4-pyridin-3-ylphenyl)ethanone
SMILESCc1cc(C(=O)Cc2ccc(-c3cccnc3)cc2)n(Cc2csc(N3CCCCC3)n2)c1
InChIInChI=1S/C27H28N4OS/c1-20-14-25(26(32)15-21-7-9-22(10-8-21)23-6-5-11-28-16-23)31(17-20)18-24-19-33-27(29-24)30-12-3-2-4-13-30/h5-11,14,16-17,19H,2-4,12-13,15,18H2,1H3
InChIKeyNGDXJJCTTYRKOK-UHFFFAOYSA-N
XLogP5.78
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.62
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-(4-pyridin-3-ylphenyl)ethanone?
The IUPAC name of 1-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-(4-pyridin-3-ylphenyl)ethanone (CID 159771460) is 1-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-(4-pyridin-3-ylphenyl)ethanone.
What is the SMILES notation for 1-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-(4-pyridin-3-ylphenyl)ethanone?
The canonical SMILES for 1-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-(4-pyridin-3-ylphenyl)ethanone is Cc1cc(C(=O)Cc2ccc(-c3cccnc3)cc2)n(Cc2csc(N3CCCCC3)n2)c1.
What is the InChIKey of 1-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-(4-pyridin-3-ylphenyl)ethanone?
The InChIKey is NGDXJJCTTYRKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4OS/c1-20-14-25(26(32)15-21-7-9-22(10-8-21)23-6-5-11-28-16-23)31(17-20)18-24-19-33-27(29-24)30-12-3-2-4-13-30/h5-11,14,16-17,19H,2-4,12-13,15,18H2,1H3.
What are the key properties of 1-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-(4-pyridin-3-ylphenyl)ethanone?
1-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-(4-pyridin-3-ylphenyl)ethanone has a molecular weight of 456.62 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-(4-pyridin-3-ylphenyl)ethanone is sourced from PubChem (CID 159771460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).