N-[(1S)-1-[5-(2H-benzotriazol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide

C21H24N8O2S — CID 90149126

IUPACN-[(1S)-1-[5-(2H-benzotriazol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
SMILESCNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3n[nH]nc3c2)[nH]1
InChIInChI=1S/C21H24N8O2S/c1-22-19(30)6-4-2-3-5-15(26-21(31)18-11-23-12-32-18)20-24-10-17(25-20)13-7-8-14-16(9-13)28-29-27-14/h7-12,15H,2-6H2,1H3,(H,22,30)(H,24,25)(H,26,31)(H,27,28,29)/t15-/m0/s1
InChIKeyDJBFEKVYYHLZHK-HNNXBMFYSA-N
MW452.54 g/mol
LogP2.97
Rot. Bonds10

About N-[(1S)-1-[5-(2H-benzotriazol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide

N-[(1S)-1-[5-(2H-benzotriazol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide (PubChem CID 90149126) has the molecular formula C21H24N8O2S and a molecular weight of 452.54 g/mol. Its IUPAC name is N-[(1S)-1-[5-(2H-benzotriazol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-(2H-benzotriazol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
PubChem CID90149126
Molecular FormulaC21H24N8O2S
Molecular Weight452.54 g/mol
Exact Mass452.17
IUPAC NameN-[(1S)-1-[5-(2H-benzotriazol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
SMILESCNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3n[nH]nc3c2)[nH]1
InChIInChI=1S/C21H24N8O2S/c1-22-19(30)6-4-2-3-5-15(26-21(31)18-11-23-12-32-18)20-24-10-17(25-20)13-7-8-14-16(9-13)28-29-27-14/h7-12,15H,2-6H2,1H3,(H,22,30)(H,24,25)(H,26,31)(H,27,28,29)/t15-/m0/s1
InChIKeyDJBFEKVYYHLZHK-HNNXBMFYSA-N
XLogP2.97
TPSA141.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(1S)-1-[5-(2H-benzotriazol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-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-[(1S)-1-[5-(2H-benzotriazol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(1S)-1-[5-(2H-benzotriazol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide (CID 90149126) is N-[(1S)-1-[5-(2H-benzotriazol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-[5-(2H-benzotriazol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-[5-(2H-benzotriazol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide is CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3n[nH]nc3c2)[nH]1.
What is the InChIKey of N-[(1S)-1-[5-(2H-benzotriazol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide?
The InChIKey is DJBFEKVYYHLZHK-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24N8O2S/c1-22-19(30)6-4-2-3-5-15(26-21(31)18-11-23-12-32-18)20-24-10-17(25-20)13-7-8-14-16(9-13)28-29-27-14/h7-12,15H,2-6H2,1H3,(H,22,30)(H,24,25)(H,26,31)(H,27,28,29)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-[5-(2H-benzotriazol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide?
N-[(1S)-1-[5-(2H-benzotriazol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide has a molecular weight of 452.54 g/mol, XLogP of 2.97, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-(2H-benzotriazol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 90149126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).