[3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]carbamic acid

C16H23N5O5S — CID 69481445

IUPAC[3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]carbamic acid
SMILESCN1CCc2nc(C(=O)NN(CCC(=O)N3CC[C@@H](O)C3)C(=O)O)sc2C1
InChIInChI=1S/C16H23N5O5S/c1-19-5-3-11-12(9-19)27-15(17-11)14(24)18-21(16(25)26)7-4-13(23)20-6-2-10(22)8-20/h10,22H,2-9H2,1H3,(H,18,24)(H,25,26)/t10-/m1/s1
InChIKeyIVTVHFSZUZGYHG-SNVBAGLBSA-N
MW397.46 g/mol
LogP-0.26
Rot. Bonds4

About [3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]carbamic acid

[3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]carbamic acid (PubChem CID 69481445) has the molecular formula C16H23N5O5S and a molecular weight of 397.46 g/mol. Its IUPAC name is [3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]carbamic acid.

Molecular Properties

Compound Name[3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]carbamic acid
PubChem CID69481445
Molecular FormulaC16H23N5O5S
Molecular Weight397.46 g/mol
Exact Mass397.14
IUPAC Name[3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]carbamic acid
SMILESCN1CCc2nc(C(=O)NN(CCC(=O)N3CC[C@@H](O)C3)C(=O)O)sc2C1
InChIInChI=1S/C16H23N5O5S/c1-19-5-3-11-12(9-19)27-15(17-11)14(24)18-21(16(25)26)7-4-13(23)20-6-2-10(22)8-20/h10,22H,2-9H2,1H3,(H,18,24)(H,25,26)/t10-/m1/s1
InChIKeyIVTVHFSZUZGYHG-SNVBAGLBSA-N
XLogP-0.26
TPSA126.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]carbamic acid?
The IUPAC name of [3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]carbamic acid (CID 69481445) is [3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]carbamic acid.
What is the SMILES notation for [3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]carbamic acid?
The canonical SMILES for [3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]carbamic acid is CN1CCc2nc(C(=O)NN(CCC(=O)N3CC[C@@H](O)C3)C(=O)O)sc2C1.
What is the InChIKey of [3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]carbamic acid?
The InChIKey is IVTVHFSZUZGYHG-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H23N5O5S/c1-19-5-3-11-12(9-19)27-15(17-11)14(24)18-21(16(25)26)7-4-13(23)20-6-2-10(22)8-20/h10,22H,2-9H2,1H3,(H,18,24)(H,25,26)/t10-/m1/s1.
What are the key properties of [3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]carbamic acid?
[3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]carbamic acid has a molecular weight of 397.46 g/mol, XLogP of -0.26, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]carbamic acid is sourced from PubChem (CID 69481445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).