N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide

C23H22N6O2S — CID 78890714

IUPACN-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide
SMILESCc1cc(C)n(-c2ccc(CNC(=O)c3ccc(NC(=O)Nc4ccccc4)s3)cn2)n1
InChIInChI=1S/C23H22N6O2S/c1-15-12-16(2)29(28-15)20-10-8-17(13-24-20)14-25-22(30)19-9-11-21(32-19)27-23(31)26-18-6-4-3-5-7-18/h3-13H,14H2,1-2H3,(H,25,30)(H2,26,27,31)
InChIKeyBUSUCSDVBSEPTG-UHFFFAOYSA-N
MW446.54 g/mol
LogP4.52
Rot. Bonds6

About N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide

N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide (PubChem CID 78890714) has the molecular formula C23H22N6O2S and a molecular weight of 446.54 g/mol. Its IUPAC name is N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide
PubChem CID78890714
Molecular FormulaC23H22N6O2S
Molecular Weight446.54 g/mol
Exact Mass446.15
IUPAC NameN-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide
SMILESCc1cc(C)n(-c2ccc(CNC(=O)c3ccc(NC(=O)Nc4ccccc4)s3)cn2)n1
InChIInChI=1S/C23H22N6O2S/c1-15-12-16(2)29(28-15)20-10-8-17(13-24-20)14-25-22(30)19-9-11-21(32-19)27-23(31)26-18-6-4-3-5-7-18/h3-13H,14H2,1-2H3,(H,25,30)(H2,26,27,31)
InChIKeyBUSUCSDVBSEPTG-UHFFFAOYSA-N
XLogP4.52
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide?
The IUPAC name of N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide (CID 78890714) is N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide.
What is the SMILES notation for N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide?
The canonical SMILES for N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide is Cc1cc(C)n(-c2ccc(CNC(=O)c3ccc(NC(=O)Nc4ccccc4)s3)cn2)n1.
What is the InChIKey of N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide?
The InChIKey is BUSUCSDVBSEPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2S/c1-15-12-16(2)29(28-15)20-10-8-17(13-24-20)14-25-22(30)19-9-11-21(32-19)27-23(31)26-18-6-4-3-5-7-18/h3-13H,14H2,1-2H3,(H,25,30)(H2,26,27,31).
What are the key properties of N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide?
N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide has a molecular weight of 446.54 g/mol, XLogP of 4.52, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide is sourced from PubChem (CID 78890714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).