1-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-piperidin-1-ylethanone

C17H23N3OS — CID 26293880

IUPAC1-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-piperidin-1-ylethanone
SMILESCc1csc(-n2c(C)cc(C(=O)CN3CCCCC3)c2C)n1
InChIInChI=1S/C17H23N3OS/c1-12-11-22-17(18-12)20-13(2)9-15(14(20)3)16(21)10-19-7-5-4-6-8-19/h9,11H,4-8,10H2,1-3H3
InChIKeyWMNXVSPZTSXRAS-UHFFFAOYSA-N
MW317.46 g/mol
LogP3.53
Rot. Bonds4

About 1-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-piperidin-1-ylethanone

1-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-piperidin-1-ylethanone (PubChem CID 26293880) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-piperidin-1-ylethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-piperidin-1-ylethanone
PubChem CID26293880
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name1-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-piperidin-1-ylethanone
SMILESCc1csc(-n2c(C)cc(C(=O)CN3CCCCC3)c2C)n1
InChIInChI=1S/C17H23N3OS/c1-12-11-22-17(18-12)20-13(2)9-15(14(20)3)16(21)10-19-7-5-4-6-8-19/h9,11H,4-8,10H2,1-3H3
InChIKeyWMNXVSPZTSXRAS-UHFFFAOYSA-N
XLogP3.53
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-piperidin-1-ylethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-piperidin-1-ylethanone (CID 26293880) is 1-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-piperidin-1-ylethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-piperidin-1-ylethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-piperidin-1-ylethanone is Cc1csc(-n2c(C)cc(C(=O)CN3CCCCC3)c2C)n1.
What is the InChIKey of 1-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-piperidin-1-ylethanone?
The InChIKey is WMNXVSPZTSXRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-12-11-22-17(18-12)20-13(2)9-15(14(20)3)16(21)10-19-7-5-4-6-8-19/h9,11H,4-8,10H2,1-3H3.
What are the key properties of 1-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-piperidin-1-ylethanone?
1-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-piperidin-1-ylethanone has a molecular weight of 317.46 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-2-piperidin-1-ylethanone is sourced from PubChem (CID 26293880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).