5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(1-methylpiperidin-3-yl)-4-nitrothiophene-2-carboxamide

C16H16Cl2N4O3S2 — CID 67495161

IUPAC5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(1-methylpiperidin-3-yl)-4-nitrothiophene-2-carboxamide
SMILESCN1CCCC(NC(=O)c2cc([N+](=O)[O-])c(Sc3c(Cl)cncc3Cl)s2)C1
InChIInChI=1S/C16H16Cl2N4O3S2/c1-21-4-2-3-9(8-21)20-15(23)13-5-12(22(24)25)16(26-13)27-14-10(17)6-19-7-11(14)18/h5-7,9H,2-4,8H2,1H3,(H,20,23)
InChIKeyVPGDUBHVCOHMOD-UHFFFAOYSA-N
MW447.37 g/mol
LogP4.33
Rot. Bonds5

About 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(1-methylpiperidin-3-yl)-4-nitrothiophene-2-carboxamide

5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(1-methylpiperidin-3-yl)-4-nitrothiophene-2-carboxamide (PubChem CID 67495161) has the molecular formula C16H16Cl2N4O3S2 and a molecular weight of 447.37 g/mol. Its IUPAC name is 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(1-methylpiperidin-3-yl)-4-nitrothiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(1-methylpiperidin-3-yl)-4-nitrothiophene-2-carboxamide
PubChem CID67495161
Molecular FormulaC16H16Cl2N4O3S2
Molecular Weight447.37 g/mol
Exact Mass446.00
IUPAC Name5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(1-methylpiperidin-3-yl)-4-nitrothiophene-2-carboxamide
SMILESCN1CCCC(NC(=O)c2cc([N+](=O)[O-])c(Sc3c(Cl)cncc3Cl)s2)C1
InChIInChI=1S/C16H16Cl2N4O3S2/c1-21-4-2-3-9(8-21)20-15(23)13-5-12(22(24)25)16(26-13)27-14-10(17)6-19-7-11(14)18/h5-7,9H,2-4,8H2,1H3,(H,20,23)
InChIKeyVPGDUBHVCOHMOD-UHFFFAOYSA-N
XLogP4.33
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 54.33
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 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(1-methylpiperidin-3-yl)-4-nitrothiophene-2-carboxamide?
The IUPAC name of 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(1-methylpiperidin-3-yl)-4-nitrothiophene-2-carboxamide (CID 67495161) is 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(1-methylpiperidin-3-yl)-4-nitrothiophene-2-carboxamide.
What is the SMILES notation for 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(1-methylpiperidin-3-yl)-4-nitrothiophene-2-carboxamide?
The canonical SMILES for 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(1-methylpiperidin-3-yl)-4-nitrothiophene-2-carboxamide is CN1CCCC(NC(=O)c2cc([N+](=O)[O-])c(Sc3c(Cl)cncc3Cl)s2)C1.
What is the InChIKey of 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(1-methylpiperidin-3-yl)-4-nitrothiophene-2-carboxamide?
The InChIKey is VPGDUBHVCOHMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N4O3S2/c1-21-4-2-3-9(8-21)20-15(23)13-5-12(22(24)25)16(26-13)27-14-10(17)6-19-7-11(14)18/h5-7,9H,2-4,8H2,1H3,(H,20,23).
What are the key properties of 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(1-methylpiperidin-3-yl)-4-nitrothiophene-2-carboxamide?
5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(1-methylpiperidin-3-yl)-4-nitrothiophene-2-carboxamide has a molecular weight of 447.37 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-N-(1-methylpiperidin-3-yl)-4-nitrothiophene-2-carboxamide is sourced from PubChem (CID 67495161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).