(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl pyrrolidine-1-carboxylate

C14H18N4O4S — CID 140853876

IUPAC(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl pyrrolidine-1-carboxylate
SMILESCC(=O)N1CCc2nc(NC(=O)OC(=O)N3CCCC3)sc2C1
InChIInChI=1S/C14H18N4O4S/c1-9(19)18-7-4-10-11(8-18)23-12(15-10)16-13(20)22-14(21)17-5-2-3-6-17/h2-8H2,1H3,(H,15,16,20)
InChIKeyQHEYTZIFVHHULL-UHFFFAOYSA-N
MW338.39 g/mol
LogP1.81
Rot. Bonds1

About (5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl pyrrolidine-1-carboxylate

(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl pyrrolidine-1-carboxylate (PubChem CID 140853876) has the molecular formula C14H18N4O4S and a molecular weight of 338.39 g/mol. Its IUPAC name is (5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl pyrrolidine-1-carboxylate
PubChem CID140853876
Molecular FormulaC14H18N4O4S
Molecular Weight338.39 g/mol
Exact Mass338.10
IUPAC Name(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl pyrrolidine-1-carboxylate
SMILESCC(=O)N1CCc2nc(NC(=O)OC(=O)N3CCCC3)sc2C1
InChIInChI=1S/C14H18N4O4S/c1-9(19)18-7-4-10-11(8-18)23-12(15-10)16-13(20)22-14(21)17-5-2-3-6-17/h2-8H2,1H3,(H,15,16,20)
InChIKeyQHEYTZIFVHHULL-UHFFFAOYSA-N
XLogP1.81
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-cyclopentylurea
CID 90529287
tert-butyl 3-[(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 175075938
N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-oxo-2-piperidin-1-ylacetamide
CID 108517269
N-(5-propanoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)cyclobutanecarboxamide
CID 90531074
1-[2-(benzylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone
CID 130556955
tert-butyl 2-(propan-2-ylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 62956988
N-[5-(cyclohexanecarbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide
CID 90531084
methyl N-[5-(2-methylbenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
CID 90528814
methyl N-[5-[2-(4-methoxyphenoxy)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
CID 90528879
ethyl N-[5-(3,5-dimethylbenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
CID 90527844
methyl N-[5-[(4-tert-butylphenyl)carbamoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
CID 90529140
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-1-carboxamide
CID 47199587

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl pyrrolidine-1-carboxylate?
The IUPAC name of (5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl pyrrolidine-1-carboxylate (CID 140853876) is (5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl pyrrolidine-1-carboxylate.
What is the SMILES notation for (5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl pyrrolidine-1-carboxylate?
The canonical SMILES for (5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl pyrrolidine-1-carboxylate is CC(=O)N1CCc2nc(NC(=O)OC(=O)N3CCCC3)sc2C1.
What is the InChIKey of (5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl pyrrolidine-1-carboxylate?
The InChIKey is QHEYTZIFVHHULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4S/c1-9(19)18-7-4-10-11(8-18)23-12(15-10)16-13(20)22-14(21)17-5-2-3-6-17/h2-8H2,1H3,(H,15,16,20).
What are the key properties of (5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl pyrrolidine-1-carboxylate?
(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl pyrrolidine-1-carboxylate has a molecular weight of 338.39 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl pyrrolidine-1-carboxylate is sourced from PubChem (CID 140853876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).