5-cyano-N-[2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide

C21H23N5O3S — CID 11640458

IUPAC5-cyano-N-[2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide
SMILESN#Cc1cnc(C(=O)Nc2ccc(C3CCNCC3)cc2C2=CCS(=O)(=O)CC2)[nH]1
InChIInChI=1S/C21H23N5O3S/c22-12-17-13-24-20(25-17)21(27)26-19-2-1-16(14-3-7-23-8-4-14)11-18(19)15-5-9-30(28,29)10-6-15/h1-2,5,11,13-14,23H,3-4,6-10H2,(H,24,25)(H,26,27)
InChIKeyIRZATOLKYBKBAO-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.20
Rot. Bonds4

About 5-cyano-N-[2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide

5-cyano-N-[2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide (PubChem CID 11640458) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is 5-cyano-N-[2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide
PubChem CID11640458
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name5-cyano-N-[2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide
SMILESN#Cc1cnc(C(=O)Nc2ccc(C3CCNCC3)cc2C2=CCS(=O)(=O)CC2)[nH]1
InChIInChI=1S/C21H23N5O3S/c22-12-17-13-24-20(25-17)21(27)26-19-2-1-16(14-3-7-23-8-4-14)11-18(19)15-5-9-30(28,29)10-6-15/h1-2,5,11,13-14,23H,3-4,6-10H2,(H,24,25)(H,26,27)
InChIKeyIRZATOLKYBKBAO-UHFFFAOYSA-N
XLogP2.20
TPSA127.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide (CID 11640458) is 5-cyano-N-[2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide is N#Cc1cnc(C(=O)Nc2ccc(C3CCNCC3)cc2C2=CCS(=O)(=O)CC2)[nH]1.
What is the InChIKey of 5-cyano-N-[2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide?
The InChIKey is IRZATOLKYBKBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c22-12-17-13-24-20(25-17)21(27)26-19-2-1-16(14-3-7-23-8-4-14)11-18(19)15-5-9-30(28,29)10-6-15/h1-2,5,11,13-14,23H,3-4,6-10H2,(H,24,25)(H,26,27).
What are the key properties of 5-cyano-N-[2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide has a molecular weight of 425.51 g/mol, XLogP of 2.20, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 11640458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).