N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)thiophene-3-carboxamide

C22H27N5O2S — CID 131954003

IUPACN-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)thiophene-3-carboxamide
SMILESCC1=CC(C)=NC(=O)C1CNC(=O)c1csc(-c2cnn(C3CCNCC3)c2)c1C
InChIInChI=1S/C22H27N5O2S/c1-13-8-14(2)26-22(29)18(13)10-24-21(28)19-12-30-20(15(19)3)16-9-25-27(11-16)17-4-6-23-7-5-17/h8-9,11-12,17-18,23H,4-7,10H2,1-3H3,(H,24,28)
InChIKeyXXGYINOJMQDEIL-UHFFFAOYSA-N
MW425.56 g/mol
LogP3.14
Rot. Bonds5

About N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)thiophene-3-carboxamide

N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)thiophene-3-carboxamide (PubChem CID 131954003) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)thiophene-3-carboxamide
PubChem CID131954003
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC NameN-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)thiophene-3-carboxamide
SMILESCC1=CC(C)=NC(=O)C1CNC(=O)c1csc(-c2cnn(C3CCNCC3)c2)c1C
InChIInChI=1S/C22H27N5O2S/c1-13-8-14(2)26-22(29)18(13)10-24-21(28)19-12-30-20(15(19)3)16-9-25-27(11-16)17-4-6-23-7-5-17/h8-9,11-12,17-18,23H,4-7,10H2,1-3H3,(H,24,28)
InChIKeyXXGYINOJMQDEIL-UHFFFAOYSA-N
XLogP3.14
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)thiophene-3-carboxamide?
The IUPAC name of N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)thiophene-3-carboxamide (CID 131954003) is N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)thiophene-3-carboxamide.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)thiophene-3-carboxamide?
The canonical SMILES for N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)thiophene-3-carboxamide is CC1=CC(C)=NC(=O)C1CNC(=O)c1csc(-c2cnn(C3CCNCC3)c2)c1C.
What is the InChIKey of N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)thiophene-3-carboxamide?
The InChIKey is XXGYINOJMQDEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-13-8-14(2)26-22(29)18(13)10-24-21(28)19-12-30-20(15(19)3)16-9-25-27(11-16)17-4-6-23-7-5-17/h8-9,11-12,17-18,23H,4-7,10H2,1-3H3,(H,24,28).
What are the key properties of N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)thiophene-3-carboxamide?
N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)thiophene-3-carboxamide has a molecular weight of 425.56 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-(1-piperidin-4-ylpyrazol-4-yl)thiophene-3-carboxamide is sourced from PubChem (CID 131954003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).