N-[(3S)-2-oxothiolan-3-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide

C11H13N3O3S — CID 97106809

IUPACN-[(3S)-2-oxothiolan-3-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
SMILESO=C(N[C@H]1CCSC1=O)c1cnn2c1OCCC2
InChIInChI=1S/C11H13N3O3S/c15-9(13-8-2-5-18-11(8)16)7-6-12-14-3-1-4-17-10(7)14/h6,8H,1-5H2,(H,13,15)/t8-/m0/s1
InChIKeyCMKHNJUPRNQLRM-QMMMGPOBSA-N
MW267.31 g/mol
LogP0.43
Rot. Bonds2

About N-[(3S)-2-oxothiolan-3-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide

N-[(3S)-2-oxothiolan-3-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide (PubChem CID 97106809) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is N-[(3S)-2-oxothiolan-3-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-2-oxothiolan-3-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
PubChem CID97106809
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC NameN-[(3S)-2-oxothiolan-3-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
SMILESO=C(N[C@H]1CCSC1=O)c1cnn2c1OCCC2
InChIInChI=1S/C11H13N3O3S/c15-9(13-8-2-5-18-11(8)16)7-6-12-14-3-1-4-17-10(7)14/h6,8H,1-5H2,(H,13,15)/t8-/m0/s1
InChIKeyCMKHNJUPRNQLRM-QMMMGPOBSA-N
XLogP0.43
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-{[(R)-1-ethyl-2-pyrrolidinyl]methyl}-4-oxa-1,7a-diaza-6,7-dihydro-5H-indene-3-carboxamide
CID 97104406
N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
CID 71789485
N-[(1R,2R)-2-fluorocyclopentyl]-5H,6H,7H-pyrazolo[3,2-b][1,3]oxazine-3-carboxamide
CID 154883616
3-methoxy-1-methyl-N-(2-oxo-2-((2-oxotetrahydrothiophen-3-yl)amino)ethyl)-1H-pyrazole-4-carboxamide
CID 56764413
N-(3-hydroxypropyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
CID 71789432
N-(2-oxotetrahydrothiophen-3-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
CID 71789466
4-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carbonyl)piperazin-2-one
CID 71789471
N-(2-(ethylsulfonyl)ethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
CID 71789501
N-((1-ethylpyrrolidin-2-yl)methyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
CID 71789507
N-(methoxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
CID 66942371
methyl (2S)-2-[(5-ethoxy-1-methylpyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoate
CID 163212114
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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2-oxothiolan-3-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide?
The IUPAC name of N-[(3S)-2-oxothiolan-3-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide (CID 97106809) is N-[(3S)-2-oxothiolan-3-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide.
What is the SMILES notation for N-[(3S)-2-oxothiolan-3-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide?
The canonical SMILES for N-[(3S)-2-oxothiolan-3-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide is O=C(N[C@H]1CCSC1=O)c1cnn2c1OCCC2.
What is the InChIKey of N-[(3S)-2-oxothiolan-3-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide?
The InChIKey is CMKHNJUPRNQLRM-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13N3O3S/c15-9(13-8-2-5-18-11(8)16)7-6-12-14-3-1-4-17-10(7)14/h6,8H,1-5H2,(H,13,15)/t8-/m0/s1.
What are the key properties of N-[(3S)-2-oxothiolan-3-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide?
N-[(3S)-2-oxothiolan-3-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide has a molecular weight of 267.31 g/mol, XLogP of 0.43, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2-oxothiolan-3-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide is sourced from PubChem (CID 97106809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).