2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-N-methoxy-1,3-thiazole-5-carboxamide

C16H19Cl2N5O3S — CID 57397810

IUPAC2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-N-methoxy-1,3-thiazole-5-carboxamide
SMILESCONC(=O)c1cnc(N2CCC(NC(=O)c3[nH]c(C)c(Cl)c3Cl)CC2)s1
InChIInChI=1S/C16H19Cl2N5O3S/c1-8-11(17)12(18)13(20-8)15(25)21-9-3-5-23(6-4-9)16-19-7-10(27-16)14(24)22-26-2/h7,9,20H,3-6H2,1-2H3,(H,21,25)(H,22,24)
InChIKeyNWUZSGXKAFYGPZ-UHFFFAOYSA-N
MW432.33 g/mol
LogP2.78
Rot. Bonds5

About 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-N-methoxy-1,3-thiazole-5-carboxamide

2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-N-methoxy-1,3-thiazole-5-carboxamide (PubChem CID 57397810) has the molecular formula C16H19Cl2N5O3S and a molecular weight of 432.33 g/mol. Its IUPAC name is 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-N-methoxy-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-N-methoxy-1,3-thiazole-5-carboxamide
PubChem CID57397810
Molecular FormulaC16H19Cl2N5O3S
Molecular Weight432.33 g/mol
Exact Mass431.06
IUPAC Name2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-N-methoxy-1,3-thiazole-5-carboxamide
SMILESCONC(=O)c1cnc(N2CCC(NC(=O)c3[nH]c(C)c(Cl)c3Cl)CC2)s1
InChIInChI=1S/C16H19Cl2N5O3S/c1-8-11(17)12(18)13(20-8)15(25)21-9-3-5-23(6-4-9)16-19-7-10(27-16)14(24)22-26-2/h7,9,20H,3-6H2,1-2H3,(H,21,25)(H,22,24)
InChIKeyNWUZSGXKAFYGPZ-UHFFFAOYSA-N
XLogP2.78
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.33
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-N-methoxy-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-N-methoxy-1,3-thiazole-5-carboxamide (CID 57397810) is 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-N-methoxy-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-N-methoxy-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-N-methoxy-1,3-thiazole-5-carboxamide is CONC(=O)c1cnc(N2CCC(NC(=O)c3[nH]c(C)c(Cl)c3Cl)CC2)s1.
What is the InChIKey of 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-N-methoxy-1,3-thiazole-5-carboxamide?
The InChIKey is NWUZSGXKAFYGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2N5O3S/c1-8-11(17)12(18)13(20-8)15(25)21-9-3-5-23(6-4-9)16-19-7-10(27-16)14(24)22-26-2/h7,9,20H,3-6H2,1-2H3,(H,21,25)(H,22,24).
What are the key properties of 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-N-methoxy-1,3-thiazole-5-carboxamide?
2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-N-methoxy-1,3-thiazole-5-carboxamide has a molecular weight of 432.33 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-N-methoxy-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 57397810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).