1-[5-[2-[(4-aminopiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone

C18H26N4OS — CID 146075421

IUPAC1-[5-[2-[(4-aminopiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone
SMILESCCc1c(-c2csc(CN3CCC(N)CC3)n2)[nH]c(C)c1C(C)=O
InChIInChI=1S/C18H26N4OS/c1-4-14-17(12(3)23)11(2)20-18(14)15-10-24-16(21-15)9-22-7-5-13(19)6-8-22/h10,13,20H,4-9,19H2,1-3H3
InChIKeyXYCAHFXOGWMTBZ-UHFFFAOYSA-N
MW346.50 g/mol
LogP3.13
Rot. Bonds5

About 1-[5-[2-[(4-aminopiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone

1-[5-[2-[(4-aminopiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone (PubChem CID 146075421) has the molecular formula C18H26N4OS and a molecular weight of 346.50 g/mol. Its IUPAC name is 1-[5-[2-[(4-aminopiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[2-[(4-aminopiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone
PubChem CID146075421
Molecular FormulaC18H26N4OS
Molecular Weight346.50 g/mol
Exact Mass346.18
IUPAC Name1-[5-[2-[(4-aminopiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone
SMILESCCc1c(-c2csc(CN3CCC(N)CC3)n2)[nH]c(C)c1C(C)=O
InChIInChI=1S/C18H26N4OS/c1-4-14-17(12(3)23)11(2)20-18(14)15-10-24-16(21-15)9-22-7-5-13(19)6-8-22/h10,13,20H,4-9,19H2,1-3H3
InChIKeyXYCAHFXOGWMTBZ-UHFFFAOYSA-N
XLogP3.13
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[(4-aminopiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-[2-[(4-aminopiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone (CID 146075421) is 1-[5-[2-[(4-aminopiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[2-[(4-aminopiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-[2-[(4-aminopiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone is CCc1c(-c2csc(CN3CCC(N)CC3)n2)[nH]c(C)c1C(C)=O.
What is the InChIKey of 1-[5-[2-[(4-aminopiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone?
The InChIKey is XYCAHFXOGWMTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS/c1-4-14-17(12(3)23)11(2)20-18(14)15-10-24-16(21-15)9-22-7-5-13(19)6-8-22/h10,13,20H,4-9,19H2,1-3H3.
What are the key properties of 1-[5-[2-[(4-aminopiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone?
1-[5-[2-[(4-aminopiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone has a molecular weight of 346.50 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[(4-aminopiperidin-1-yl)methyl]-1,3-thiazol-4-yl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 146075421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).