1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone

C14H16N2O2S2 — CID 62372363

IUPAC1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
SMILESO=C(Cc1csc(-c2cccs2)n1)N1CCC(CO)C1
InChIInChI=1S/C14H16N2O2S2/c17-8-10-3-4-16(7-10)13(18)6-11-9-20-14(15-11)12-2-1-5-19-12/h1-2,5,9-10,17H,3-4,6-8H2
InChIKeyYGKQZFHLJSIUJW-UHFFFAOYSA-N
MW308.43 g/mol
LogP2.25
Rot. Bonds4

About 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone

1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone (PubChem CID 62372363) has the molecular formula C14H16N2O2S2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
PubChem CID62372363
Molecular FormulaC14H16N2O2S2
Molecular Weight308.43 g/mol
Exact Mass308.07
IUPAC Name1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
SMILESO=C(Cc1csc(-c2cccs2)n1)N1CCC(CO)C1
InChIInChI=1S/C14H16N2O2S2/c17-8-10-3-4-16(7-10)13(18)6-11-9-20-14(15-11)12-2-1-5-19-12/h1-2,5,9-10,17H,3-4,6-8H2
InChIKeyYGKQZFHLJSIUJW-UHFFFAOYSA-N
XLogP2.25
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 119412834
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 106672042
2-[1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]azetidin-3-yl]acetic acid
CID 64603163
1-(3-methylpiperazin-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 119580121
1-(3-methylpiperazin-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride
CID 119580120
1-[(2S)-2-ethylmorpholin-4-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 38000464
1-(1,4-diazepan-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 119417999
N-(2-aminoethyl)-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]piperidine-3-carboxamide;dihydrochloride
CID 119481880
(3R,4R)-4-cyclopropyl-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 120978752
1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 55956895
1-[3-(oxolan-3-ylamino)azetidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 167760710
6-methyl-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]piperidine-3-carboxylic acid
CID 122083559

Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone (CID 62372363) is 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone is O=C(Cc1csc(-c2cccs2)n1)N1CCC(CO)C1.
What is the InChIKey of 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone?
The InChIKey is YGKQZFHLJSIUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S2/c17-8-10-3-4-16(7-10)13(18)6-11-9-20-14(15-11)12-2-1-5-19-12/h1-2,5,9-10,17H,3-4,6-8H2.
What are the key properties of 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone?
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone has a molecular weight of 308.43 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 62372363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).