[3-(hydroxymethyl)piperidin-1-yl]-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]methanone

C15H19N3O2S — CID 43422248

IUPAC[3-(hydroxymethyl)piperidin-1-yl]-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]methanone
SMILESCc1nc(-c2c[nH]c(C(=O)N3CCCC(CO)C3)c2)cs1
InChIInChI=1S/C15H19N3O2S/c1-10-17-14(9-21-10)12-5-13(16-6-12)15(20)18-4-2-3-11(7-18)8-19/h5-6,9,11,16,19H,2-4,7-8H2,1H3
InChIKeyPBMDXUFLWPBJBY-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.29
Rot. Bonds3

About [3-(hydroxymethyl)piperidin-1-yl]-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]methanone

[3-(hydroxymethyl)piperidin-1-yl]-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]methanone (PubChem CID 43422248) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is [3-(hydroxymethyl)piperidin-1-yl]-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]methanone.

Molecular Properties

Compound Name[3-(hydroxymethyl)piperidin-1-yl]-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]methanone
PubChem CID43422248
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name[3-(hydroxymethyl)piperidin-1-yl]-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]methanone
SMILESCc1nc(-c2c[nH]c(C(=O)N3CCCC(CO)C3)c2)cs1
InChIInChI=1S/C15H19N3O2S/c1-10-17-14(9-21-10)12-5-13(16-6-12)15(20)18-4-2-3-11(7-18)8-19/h5-6,9,11,16,19H,2-4,7-8H2,1H3
InChIKeyPBMDXUFLWPBJBY-UHFFFAOYSA-N
XLogP2.29
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3-hydroxypiperidin-1-yl)-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]methanone
CID 43393894
1-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]piperidine-3-carboxylic acid
CID 16780162
[2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]methanone
CID 61410786
(4-hydroxy-3-methylpiperidin-1-yl)-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]methanone
CID 114679778
[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]-[3-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 166244792
[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]methanone
CID 95306572
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]methanone
CID 35815183
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]methanone;dihydrochloride
CID 120657233
[4-(2-cyclopropyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 35618751
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide
CID 94173368
4-[2-(3-ethylcyclohexyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
CID 79692524
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]methanone
CID 120749964

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)piperidin-1-yl]-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]methanone?
The IUPAC name of [3-(hydroxymethyl)piperidin-1-yl]-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]methanone (CID 43422248) is [3-(hydroxymethyl)piperidin-1-yl]-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]methanone.
What is the SMILES notation for [3-(hydroxymethyl)piperidin-1-yl]-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]methanone?
The canonical SMILES for [3-(hydroxymethyl)piperidin-1-yl]-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]methanone is Cc1nc(-c2c[nH]c(C(=O)N3CCCC(CO)C3)c2)cs1.
What is the InChIKey of [3-(hydroxymethyl)piperidin-1-yl]-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]methanone?
The InChIKey is PBMDXUFLWPBJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-10-17-14(9-21-10)12-5-13(16-6-12)15(20)18-4-2-3-11(7-18)8-19/h5-6,9,11,16,19H,2-4,7-8H2,1H3.
What are the key properties of [3-(hydroxymethyl)piperidin-1-yl]-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]methanone?
[3-(hydroxymethyl)piperidin-1-yl]-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]methanone has a molecular weight of 305.40 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)piperidin-1-yl]-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]methanone is sourced from PubChem (CID 43422248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).