(5-chloro-1,3,4-thiadiazol-2-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone

C9H12ClN3O2S — CID 102778647

IUPAC(5-chloro-1,3,4-thiadiazol-2-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
SMILESCC1CCN(C(=O)c2nnc(Cl)s2)C1CO
InChIInChI=1S/C9H12ClN3O2S/c1-5-2-3-13(6(5)4-14)8(15)7-11-12-9(10)16-7/h5-6,14H,2-4H2,1H3
InChIKeyGKANIHRBMQBYJQ-UHFFFAOYSA-N
MW261.73 g/mol
LogP1.03
Rot. Bonds2

About (5-chloro-1,3,4-thiadiazol-2-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone

(5-chloro-1,3,4-thiadiazol-2-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone (PubChem CID 102778647) has the molecular formula C9H12ClN3O2S and a molecular weight of 261.73 g/mol. Its IUPAC name is (5-chloro-1,3,4-thiadiazol-2-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-1,3,4-thiadiazol-2-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
PubChem CID102778647
Molecular FormulaC9H12ClN3O2S
Molecular Weight261.73 g/mol
Exact Mass261.03
IUPAC Name(5-chloro-1,3,4-thiadiazol-2-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
SMILESCC1CCN(C(=O)c2nnc(Cl)s2)C1CO
InChIInChI=1S/C9H12ClN3O2S/c1-5-2-3-13(6(5)4-14)8(15)7-11-12-9(10)16-7/h5-6,14H,2-4H2,1H3
InChIKeyGKANIHRBMQBYJQ-UHFFFAOYSA-N
XLogP1.03
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.73
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-chlorofuran-2-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102738161
(5-chloro-1,3,4-thiadiazol-2-yl)-(2-ethylpiperidin-1-yl)methanone
CID 80625985
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(3,4,5-trichloro-2-pyridinyl)methanone
CID 102785003
methyl 2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylate
CID 102738593
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-pyrimidin-5-ylmethanone
CID 102738443
(3,5-dichloro-2-iodophenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102784634
(4-tert-butylthiadiazol-5-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102784557
furan-3-yl-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102738155
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 102738038
(3,6-dimethylpyridazin-4-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102738116
(4-chloro-1-propylpyrrol-2-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102785689
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(5-methylfuran-3-yl)methanone
CID 102737812

Frequently Asked Questions

What is the IUPAC name of (5-chloro-1,3,4-thiadiazol-2-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone?
The IUPAC name of (5-chloro-1,3,4-thiadiazol-2-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone (CID 102778647) is (5-chloro-1,3,4-thiadiazol-2-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-chloro-1,3,4-thiadiazol-2-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for (5-chloro-1,3,4-thiadiazol-2-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone is CC1CCN(C(=O)c2nnc(Cl)s2)C1CO.
What is the InChIKey of (5-chloro-1,3,4-thiadiazol-2-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone?
The InChIKey is GKANIHRBMQBYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O2S/c1-5-2-3-13(6(5)4-14)8(15)7-11-12-9(10)16-7/h5-6,14H,2-4H2,1H3.
What are the key properties of (5-chloro-1,3,4-thiadiazol-2-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone?
(5-chloro-1,3,4-thiadiazol-2-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone has a molecular weight of 261.73 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1,3,4-thiadiazol-2-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 102778647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).