N-[(3-imidazo[1,2-a]pyridin-2-ylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide

C24H22N4O4S — CID 57326302

IUPACN-[(3-imidazo[1,2-a]pyridin-2-ylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2cccc(-c3cn4ccccc4n3)c2)cc(OC)c1OC
InChIInChI=1S/C24H22N4O4S/c1-30-19-12-16(13-20(31-2)22(19)32-3)23(29)27-24(33)25-17-8-6-7-15(11-17)18-14-28-10-5-4-9-21(28)26-18/h4-14H,1-3H3,(H2,25,27,29,33)
InChIKeyDWAVRWHGZVNIKQ-UHFFFAOYSA-N
MW462.53 g/mol
LogP4.15
Rot. Bonds6

About N-[(3-imidazo[1,2-a]pyridin-2-ylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide

N-[(3-imidazo[1,2-a]pyridin-2-ylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide (PubChem CID 57326302) has the molecular formula C24H22N4O4S and a molecular weight of 462.53 g/mol. Its IUPAC name is N-[(3-imidazo[1,2-a]pyridin-2-ylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[(3-imidazo[1,2-a]pyridin-2-ylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
PubChem CID57326302
Molecular FormulaC24H22N4O4S
Molecular Weight462.53 g/mol
Exact Mass462.14
IUPAC NameN-[(3-imidazo[1,2-a]pyridin-2-ylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2cccc(-c3cn4ccccc4n3)c2)cc(OC)c1OC
InChIInChI=1S/C24H22N4O4S/c1-30-19-12-16(13-20(31-2)22(19)32-3)23(29)27-24(33)25-17-8-6-7-15(11-17)18-14-28-10-5-4-9-21(28)26-18/h4-14H,1-3H3,(H2,25,27,29,33)
InChIKeyDWAVRWHGZVNIKQ-UHFFFAOYSA-N
XLogP4.15
TPSA86.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-imidazo[1,2-a]pyridin-2-ylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[(3-imidazo[1,2-a]pyridin-2-ylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide (CID 57326302) is N-[(3-imidazo[1,2-a]pyridin-2-ylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[(3-imidazo[1,2-a]pyridin-2-ylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[(3-imidazo[1,2-a]pyridin-2-ylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NC(=S)Nc2cccc(-c3cn4ccccc4n3)c2)cc(OC)c1OC.
What is the InChIKey of N-[(3-imidazo[1,2-a]pyridin-2-ylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide?
The InChIKey is DWAVRWHGZVNIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S/c1-30-19-12-16(13-20(31-2)22(19)32-3)23(29)27-24(33)25-17-8-6-7-15(11-17)18-14-28-10-5-4-9-21(28)26-18/h4-14H,1-3H3,(H2,25,27,29,33).
What are the key properties of N-[(3-imidazo[1,2-a]pyridin-2-ylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide?
N-[(3-imidazo[1,2-a]pyridin-2-ylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide has a molecular weight of 462.53 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-imidazo[1,2-a]pyridin-2-ylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 57326302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).