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

C15H19N3O2S — CID 79027845

IUPAC[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrol-2-yl]methanone
SMILESCc1nc(-c2cc(C(=O)N3CCC[C@H]3CO)n(C)c2)cs1
InChIInChI=1S/C15H19N3O2S/c1-10-16-13(9-21-10)11-6-14(17(2)7-11)15(20)18-5-3-4-12(18)8-19/h6-7,9,12,19H,3-5,8H2,1-2H3/t12-/m0/s1
InChIKeyTUBWAIVAGBPPGJ-LBPRGKRZSA-N
MW305.40 g/mol
LogP2.05
Rot. Bonds3

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

[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrol-2-yl]methanone (PubChem CID 79027845) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrol-2-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrol-2-yl]methanone
PubChem CID79027845
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrol-2-yl]methanone
SMILESCc1nc(-c2cc(C(=O)N3CCC[C@H]3CO)n(C)c2)cs1
InChIInChI=1S/C15H19N3O2S/c1-10-16-13(9-21-10)11-6-14(17(2)7-11)15(20)18-5-3-4-12(18)8-19/h6-7,9,12,19H,3-5,8H2,1-2H3/t12-/m0/s1
InChIKeyTUBWAIVAGBPPGJ-LBPRGKRZSA-N
XLogP2.05
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]methanone
CID 61410786
[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrol-2-yl]methanone
CID 42938830
[2-(aminomethyl)pyrrolidin-1-yl]-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methanone
CID 119633701
(3-ethyl-1-methylpyrazol-5-yl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79029176
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 79029117
(2-ethylpiperidin-1-yl)-[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methanone
CID 110383835
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-methoxythiophen-2-yl)methanone
CID 81122202
(1,3-diethylpyrazol-5-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66261829
(1,3-diethylpyrazol-5-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66122565
(4-chloro-1-propylpyrrol-2-yl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66261068
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 111427212
3-[[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carbonyl]amino]propanoic acid
CID 43169959

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrol-2-yl]methanone?
The IUPAC name of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrol-2-yl]methanone (CID 79027845) is [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrol-2-yl]methanone.
What is the SMILES notation for [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrol-2-yl]methanone?
The canonical SMILES for [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrol-2-yl]methanone is Cc1nc(-c2cc(C(=O)N3CCC[C@H]3CO)n(C)c2)cs1.
What is the InChIKey of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrol-2-yl]methanone?
The InChIKey is TUBWAIVAGBPPGJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-10-16-13(9-21-10)11-6-14(17(2)7-11)15(20)18-5-3-4-12(18)8-19/h6-7,9,12,19H,3-5,8H2,1-2H3/t12-/m0/s1.
What are the key properties of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrol-2-yl]methanone?
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrol-2-yl]methanone has a molecular weight of 305.40 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrol-2-yl]methanone is sourced from PubChem (CID 79027845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).