[1-(4-carbamoyl-1,3-thiazol-2-yl)pyrrolidin-3-yl] methanesulfonate

C9H13N3O4S2 — CID 22242894

IUPAC[1-(4-carbamoyl-1,3-thiazol-2-yl)pyrrolidin-3-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CCN(c2nc(C(N)=O)cs2)C1
InChIInChI=1S/C9H13N3O4S2/c1-18(14,15)16-6-2-3-12(4-6)9-11-7(5-17-9)8(10)13/h5-6H,2-4H2,1H3,(H2,10,13)
InChIKeyQSUHNQVFQYJUDY-UHFFFAOYSA-N
MW291.35 g/mol
LogP-0.20
Rot. Bonds4

About [1-(4-carbamoyl-1,3-thiazol-2-yl)pyrrolidin-3-yl] methanesulfonate

[1-(4-carbamoyl-1,3-thiazol-2-yl)pyrrolidin-3-yl] methanesulfonate (PubChem CID 22242894) has the molecular formula C9H13N3O4S2 and a molecular weight of 291.35 g/mol. Its IUPAC name is [1-(4-carbamoyl-1,3-thiazol-2-yl)pyrrolidin-3-yl] methanesulfonate.

Molecular Properties

Compound Name[1-(4-carbamoyl-1,3-thiazol-2-yl)pyrrolidin-3-yl] methanesulfonate
PubChem CID22242894
Molecular FormulaC9H13N3O4S2
Molecular Weight291.35 g/mol
Exact Mass291.03
IUPAC Name[1-(4-carbamoyl-1,3-thiazol-2-yl)pyrrolidin-3-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CCN(c2nc(C(N)=O)cs2)C1
InChIInChI=1S/C9H13N3O4S2/c1-18(14,15)16-6-2-3-12(4-6)9-11-7(5-17-9)8(10)13/h5-6H,2-4H2,1H3,(H2,10,13)
InChIKeyQSUHNQVFQYJUDY-UHFFFAOYSA-N
XLogP-0.20
TPSA102.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-hydroxypiperidin-1-yl)-1,3-thiazole-4-carboxamide
CID 22242781
[1-[4-(azetidine-1-carbonyl)-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate
CID 87884737
ethyl 2-[(3R)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxylate
CID 90291460
S-[1-(4-carbamoyl-1,3-thiazol-2-yl)piperidin-4-yl] ethanethioate
CID 22242732
2-pyrrolidin-1-yl-1,3-thiazole-4-carboxamide
CID 131092459
2-[(3S)-3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-1,3-thiazole-4-carboxamide
CID 95551992
2-[(2S,6S)-2-cyclopropyl-6-methylmorpholin-4-yl]-1,3-thiazole-4-carboxamide
CID 125143689
[1-(4-aminophenyl)pyrrolidin-3-yl] methanesulfonate
CID 86590479
2-(3-methoxypyrrolidin-1-yl)-1,3-thiazol-4-amine
CID 102547220
2-[4-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-4-carboxamide
CID 95557966
ethyl 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-thiazole-4-carboxylate
CID 80569291
2-[(1S,3R)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-1,3-thiazole-4-carboxamide
CID 133136164

Frequently Asked Questions

What is the IUPAC name of [1-(4-carbamoyl-1,3-thiazol-2-yl)pyrrolidin-3-yl] methanesulfonate?
The IUPAC name of [1-(4-carbamoyl-1,3-thiazol-2-yl)pyrrolidin-3-yl] methanesulfonate (CID 22242894) is [1-(4-carbamoyl-1,3-thiazol-2-yl)pyrrolidin-3-yl] methanesulfonate.
What is the SMILES notation for [1-(4-carbamoyl-1,3-thiazol-2-yl)pyrrolidin-3-yl] methanesulfonate?
The canonical SMILES for [1-(4-carbamoyl-1,3-thiazol-2-yl)pyrrolidin-3-yl] methanesulfonate is CS(=O)(=O)OC1CCN(c2nc(C(N)=O)cs2)C1.
What is the InChIKey of [1-(4-carbamoyl-1,3-thiazol-2-yl)pyrrolidin-3-yl] methanesulfonate?
The InChIKey is QSUHNQVFQYJUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4S2/c1-18(14,15)16-6-2-3-12(4-6)9-11-7(5-17-9)8(10)13/h5-6H,2-4H2,1H3,(H2,10,13).
What are the key properties of [1-(4-carbamoyl-1,3-thiazol-2-yl)pyrrolidin-3-yl] methanesulfonate?
[1-(4-carbamoyl-1,3-thiazol-2-yl)pyrrolidin-3-yl] methanesulfonate has a molecular weight of 291.35 g/mol, XLogP of -0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-carbamoyl-1,3-thiazol-2-yl)pyrrolidin-3-yl] methanesulfonate is sourced from PubChem (CID 22242894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).