N-[2-(cyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide

C23H25N3O2S — CID 58994982

IUPACN-[2-(cyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
SMILESC#Cc1cnc(C(=O)Nc2ccc(C3(O)CCSCC3)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C23H25N3O2S/c1-2-18-15-24-21(25-18)22(27)26-20-9-8-17(23(28)10-12-29-13-11-23)14-19(20)16-6-4-3-5-7-16/h1,6,8-9,14-15,28H,3-5,7,10-13H2,(H,24,25)(H,26,27)
InChIKeyGWNVLFHVHRQAFC-UHFFFAOYSA-N
MW407.54 g/mol
LogP4.32
Rot. Bonds4

About N-[2-(cyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide

N-[2-(cyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (PubChem CID 58994982) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
PubChem CID58994982
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC NameN-[2-(cyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
SMILESC#Cc1cnc(C(=O)Nc2ccc(C3(O)CCSCC3)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C23H25N3O2S/c1-2-18-15-24-21(25-18)22(27)26-20-9-8-17(23(28)10-12-29-13-11-23)14-19(20)16-6-4-3-5-7-16/h1,6,8-9,14-15,28H,3-5,7,10-13H2,(H,24,25)(H,26,27)
InChIKeyGWNVLFHVHRQAFC-UHFFFAOYSA-N
XLogP4.32
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (CID 58994982) is N-[2-(cyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is C#Cc1cnc(C(=O)Nc2ccc(C3(O)CCSCC3)cc2C2=CCCCC2)[nH]1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
The InChIKey is GWNVLFHVHRQAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-2-18-15-24-21(25-18)22(27)26-20-9-8-17(23(28)10-12-29-13-11-23)14-19(20)16-6-4-3-5-7-16/h1,6,8-9,14-15,28H,3-5,7,10-13H2,(H,24,25)(H,26,27).
What are the key properties of N-[2-(cyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
N-[2-(cyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide has a molecular weight of 407.54 g/mol, XLogP of 4.32, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)-4-(4-hydroxythian-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58994982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).