N-[(3S)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]-5-nitrothiophene-2-carboxamide

C14H15N5O4S — CID 124607290

IUPACN-[(3S)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]-5-nitrothiophene-2-carboxamide
SMILESCn1ccc(N2CCC[C@H](NC(=O)c3ccc([N+](=O)[O-])s3)C2=O)n1
InChIInChI=1S/C14H15N5O4S/c1-17-8-6-11(16-17)18-7-2-3-9(14(18)21)15-13(20)10-4-5-12(24-10)19(22)23/h4-6,8-9H,2-3,7H2,1H3,(H,15,20)/t9-/m0/s1
InChIKeyMTUOZAMTSRDOBJ-VIFPVBQESA-N
MW349.37 g/mol
LogP1.32
Rot. Bonds4

About N-[(3S)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]-5-nitrothiophene-2-carboxamide

N-[(3S)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]-5-nitrothiophene-2-carboxamide (PubChem CID 124607290) has the molecular formula C14H15N5O4S and a molecular weight of 349.37 g/mol. Its IUPAC name is N-[(3S)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]-5-nitrothiophene-2-carboxamide
PubChem CID124607290
Molecular FormulaC14H15N5O4S
Molecular Weight349.37 g/mol
Exact Mass349.08
IUPAC NameN-[(3S)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]-5-nitrothiophene-2-carboxamide
SMILESCn1ccc(N2CCC[C@H](NC(=O)c3ccc([N+](=O)[O-])s3)C2=O)n1
InChIInChI=1S/C14H15N5O4S/c1-17-8-6-11(16-17)18-7-2-3-9(14(18)21)15-13(20)10-4-5-12(24-10)19(22)23/h4-6,8-9H,2-3,7H2,1H3,(H,15,20)/t9-/m0/s1
InChIKeyMTUOZAMTSRDOBJ-VIFPVBQESA-N
XLogP1.32
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-[(3S)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]-5-nitrothiophene-2-carboxamide (CID 124607290) is N-[(3S)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-[(3S)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-[(3S)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]-5-nitrothiophene-2-carboxamide is Cn1ccc(N2CCC[C@H](NC(=O)c3ccc([N+](=O)[O-])s3)C2=O)n1.
What is the InChIKey of N-[(3S)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]-5-nitrothiophene-2-carboxamide?
The InChIKey is MTUOZAMTSRDOBJ-VIFPVBQESA-N. The full InChI is InChI=1S/C14H15N5O4S/c1-17-8-6-11(16-17)18-7-2-3-9(14(18)21)15-13(20)10-4-5-12(24-10)19(22)23/h4-6,8-9H,2-3,7H2,1H3,(H,15,20)/t9-/m0/s1.
What are the key properties of N-[(3S)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]-5-nitrothiophene-2-carboxamide?
N-[(3S)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]-5-nitrothiophene-2-carboxamide has a molecular weight of 349.37 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 124607290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).