5-cyano-N-[2-(cyclohexen-1-yl)-4-(1,1-dioxothian-4-yl)phenyl]-4,5-dihydro-1H-imidazole-2-carboxamide

C22H26N4O3S — CID 70850156

IUPAC5-cyano-N-[2-(cyclohexen-1-yl)-4-(1,1-dioxothian-4-yl)phenyl]-4,5-dihydro-1H-imidazole-2-carboxamide
SMILESN#CC1CN=C(C(=O)Nc2ccc(C3CCS(=O)(=O)CC3)cc2C2=CCCCC2)N1
InChIInChI=1S/C22H26N4O3S/c23-13-18-14-24-21(25-18)22(27)26-20-7-6-17(15-8-10-30(28,29)11-9-15)12-19(20)16-4-2-1-3-5-16/h4,6-7,12,15,18H,1-3,5,8-11,14H2,(H,24,25)(H,26,27)
InChIKeyAKJYZUAANNCUIN-UHFFFAOYSA-N
MW426.54 g/mol
LogP2.77
Rot. Bonds4

About 5-cyano-N-[2-(cyclohexen-1-yl)-4-(1,1-dioxothian-4-yl)phenyl]-4,5-dihydro-1H-imidazole-2-carboxamide

5-cyano-N-[2-(cyclohexen-1-yl)-4-(1,1-dioxothian-4-yl)phenyl]-4,5-dihydro-1H-imidazole-2-carboxamide (PubChem CID 70850156) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 5-cyano-N-[2-(cyclohexen-1-yl)-4-(1,1-dioxothian-4-yl)phenyl]-4,5-dihydro-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(cyclohexen-1-yl)-4-(1,1-dioxothian-4-yl)phenyl]-4,5-dihydro-1H-imidazole-2-carboxamide
PubChem CID70850156
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name5-cyano-N-[2-(cyclohexen-1-yl)-4-(1,1-dioxothian-4-yl)phenyl]-4,5-dihydro-1H-imidazole-2-carboxamide
SMILESN#CC1CN=C(C(=O)Nc2ccc(C3CCS(=O)(=O)CC3)cc2C2=CCCCC2)N1
InChIInChI=1S/C22H26N4O3S/c23-13-18-14-24-21(25-18)22(27)26-20-7-6-17(15-8-10-30(28,29)11-9-15)12-19(20)16-4-2-1-3-5-16/h4,6-7,12,15,18H,1-3,5,8-11,14H2,(H,24,25)(H,26,27)
InChIKeyAKJYZUAANNCUIN-UHFFFAOYSA-N
XLogP2.77
TPSA111.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(cyclohexen-1-yl)-4-(1,1-dioxothian-4-yl)phenyl]-4,5-dihydro-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(cyclohexen-1-yl)-4-(1,1-dioxothian-4-yl)phenyl]-4,5-dihydro-1H-imidazole-2-carboxamide (CID 70850156) is 5-cyano-N-[2-(cyclohexen-1-yl)-4-(1,1-dioxothian-4-yl)phenyl]-4,5-dihydro-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(cyclohexen-1-yl)-4-(1,1-dioxothian-4-yl)phenyl]-4,5-dihydro-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(cyclohexen-1-yl)-4-(1,1-dioxothian-4-yl)phenyl]-4,5-dihydro-1H-imidazole-2-carboxamide is N#CC1CN=C(C(=O)Nc2ccc(C3CCS(=O)(=O)CC3)cc2C2=CCCCC2)N1.
What is the InChIKey of 5-cyano-N-[2-(cyclohexen-1-yl)-4-(1,1-dioxothian-4-yl)phenyl]-4,5-dihydro-1H-imidazole-2-carboxamide?
The InChIKey is AKJYZUAANNCUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c23-13-18-14-24-21(25-18)22(27)26-20-7-6-17(15-8-10-30(28,29)11-9-15)12-19(20)16-4-2-1-3-5-16/h4,6-7,12,15,18H,1-3,5,8-11,14H2,(H,24,25)(H,26,27).
What are the key properties of 5-cyano-N-[2-(cyclohexen-1-yl)-4-(1,1-dioxothian-4-yl)phenyl]-4,5-dihydro-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(cyclohexen-1-yl)-4-(1,1-dioxothian-4-yl)phenyl]-4,5-dihydro-1H-imidazole-2-carboxamide has a molecular weight of 426.54 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(cyclohexen-1-yl)-4-(1,1-dioxothian-4-yl)phenyl]-4,5-dihydro-1H-imidazole-2-carboxamide is sourced from PubChem (CID 70850156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).