N-(1-adamantyl)-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazole-5-carboxamide

C21H23N3O5S2 — CID 70684617

IUPACN-(1-adamantyl)-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazole-5-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2ncc(C(=O)NC34CC5CC(CC(C5)C3)C4)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H23N3O5S2/c1-31(28,29)18-3-2-15(7-16(18)24(26)27)20-22-11-17(30-20)19(25)23-21-8-12-4-13(9-21)6-14(5-12)10-21/h2-3,7,11-14H,4-6,8-10H2,1H3,(H,23,25)
InChIKeyRJBHRIIEYCYSRK-UHFFFAOYSA-N
MW461.57 g/mol
LogP3.82
Rot. Bonds5

About N-(1-adamantyl)-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazole-5-carboxamide

N-(1-adamantyl)-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazole-5-carboxamide (PubChem CID 70684617) has the molecular formula C21H23N3O5S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is N-(1-adamantyl)-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazole-5-carboxamide
PubChem CID70684617
Molecular FormulaC21H23N3O5S2
Molecular Weight461.57 g/mol
Exact Mass461.11
IUPAC NameN-(1-adamantyl)-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazole-5-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2ncc(C(=O)NC34CC5CC(CC(C5)C3)C4)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H23N3O5S2/c1-31(28,29)18-3-2-15(7-16(18)24(26)27)20-22-11-17(30-20)19(25)23-21-8-12-4-13(9-21)6-14(5-12)10-21/h2-3,7,11-14H,4-6,8-10H2,1H3,(H,23,25)
InChIKeyRJBHRIIEYCYSRK-UHFFFAOYSA-N
XLogP3.82
TPSA119.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(1-adamantyl)-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(1-adamantyl)-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazole-5-carboxamide (CID 70684617) is N-(1-adamantyl)-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(1-adamantyl)-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazole-5-carboxamide is CS(=O)(=O)c1ccc(-c2ncc(C(=O)NC34CC5CC(CC(C5)C3)C4)s2)cc1[N+](=O)[O-].
What is the InChIKey of N-(1-adamantyl)-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazole-5-carboxamide?
The InChIKey is RJBHRIIEYCYSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S2/c1-31(28,29)18-3-2-15(7-16(18)24(26)27)20-22-11-17(30-20)19(25)23-21-8-12-4-13(9-21)6-14(5-12)10-21/h2-3,7,11-14H,4-6,8-10H2,1H3,(H,23,25).
What are the key properties of N-(1-adamantyl)-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazole-5-carboxamide?
N-(1-adamantyl)-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 461.57 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 70684617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).