5-[3-[[4-[(1-methylpiperidin-4-yl)amino]benzoyl]amino]-1H-pyrazol-5-yl]thiophene-3-carboxamide

C21H24N6O2S — CID 155541642

IUPAC5-[3-[[4-[(1-methylpiperidin-4-yl)amino]benzoyl]amino]-1H-pyrazol-5-yl]thiophene-3-carboxamide
SMILESCN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C(N)=O)cs4)[nH]n3)cc2)CC1
InChIInChI=1S/C21H24N6O2S/c1-27-8-6-16(7-9-27)23-15-4-2-13(3-5-15)21(29)24-19-11-17(25-26-19)18-10-14(12-30-18)20(22)28/h2-5,10-12,16,23H,6-9H2,1H3,(H2,22,28)(H2,24,25,26,29)
InChIKeyHLXHCCWHWXALFP-UHFFFAOYSA-N
MW424.53 g/mol
LogP3.00
Rot. Bonds6

About 5-[3-[[4-[(1-methylpiperidin-4-yl)amino]benzoyl]amino]-1H-pyrazol-5-yl]thiophene-3-carboxamide

5-[3-[[4-[(1-methylpiperidin-4-yl)amino]benzoyl]amino]-1H-pyrazol-5-yl]thiophene-3-carboxamide (PubChem CID 155541642) has the molecular formula C21H24N6O2S and a molecular weight of 424.53 g/mol. Its IUPAC name is 5-[3-[[4-[(1-methylpiperidin-4-yl)amino]benzoyl]amino]-1H-pyrazol-5-yl]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[3-[[4-[(1-methylpiperidin-4-yl)amino]benzoyl]amino]-1H-pyrazol-5-yl]thiophene-3-carboxamide
PubChem CID155541642
Molecular FormulaC21H24N6O2S
Molecular Weight424.53 g/mol
Exact Mass424.17
IUPAC Name5-[3-[[4-[(1-methylpiperidin-4-yl)amino]benzoyl]amino]-1H-pyrazol-5-yl]thiophene-3-carboxamide
SMILESCN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C(N)=O)cs4)[nH]n3)cc2)CC1
InChIInChI=1S/C21H24N6O2S/c1-27-8-6-16(7-9-27)23-15-4-2-13(3-5-15)21(29)24-19-11-17(25-26-19)18-10-14(12-30-18)20(22)28/h2-5,10-12,16,23H,6-9H2,1H3,(H2,22,28)(H2,24,25,26,29)
InChIKeyHLXHCCWHWXALFP-UHFFFAOYSA-N
XLogP3.00
TPSA116.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[4-[(1-methylpiperidin-4-yl)amino]benzoyl]amino]-1H-pyrazol-5-yl]thiophene-3-carboxamide?
The IUPAC name of 5-[3-[[4-[(1-methylpiperidin-4-yl)amino]benzoyl]amino]-1H-pyrazol-5-yl]thiophene-3-carboxamide (CID 155541642) is 5-[3-[[4-[(1-methylpiperidin-4-yl)amino]benzoyl]amino]-1H-pyrazol-5-yl]thiophene-3-carboxamide.
What is the SMILES notation for 5-[3-[[4-[(1-methylpiperidin-4-yl)amino]benzoyl]amino]-1H-pyrazol-5-yl]thiophene-3-carboxamide?
The canonical SMILES for 5-[3-[[4-[(1-methylpiperidin-4-yl)amino]benzoyl]amino]-1H-pyrazol-5-yl]thiophene-3-carboxamide is CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C(N)=O)cs4)[nH]n3)cc2)CC1.
What is the InChIKey of 5-[3-[[4-[(1-methylpiperidin-4-yl)amino]benzoyl]amino]-1H-pyrazol-5-yl]thiophene-3-carboxamide?
The InChIKey is HLXHCCWHWXALFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2S/c1-27-8-6-16(7-9-27)23-15-4-2-13(3-5-15)21(29)24-19-11-17(25-26-19)18-10-14(12-30-18)20(22)28/h2-5,10-12,16,23H,6-9H2,1H3,(H2,22,28)(H2,24,25,26,29).
What are the key properties of 5-[3-[[4-[(1-methylpiperidin-4-yl)amino]benzoyl]amino]-1H-pyrazol-5-yl]thiophene-3-carboxamide?
5-[3-[[4-[(1-methylpiperidin-4-yl)amino]benzoyl]amino]-1H-pyrazol-5-yl]thiophene-3-carboxamide has a molecular weight of 424.53 g/mol, XLogP of 3.00, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[4-[(1-methylpiperidin-4-yl)amino]benzoyl]amino]-1H-pyrazol-5-yl]thiophene-3-carboxamide is sourced from PubChem (CID 155541642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).