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

C22H23N5O3S — CID 90149184

IUPACN-[(1S)-7-amino-1-[5-(1-benzofuran-7-yl)-1H-imidazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide
SMILESNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2cccc3ccoc23)[nH]1
InChIInChI=1S/C22H23N5O3S/c23-19(28)8-3-1-2-7-16(27-22(29)18-12-24-13-31-18)21-25-11-17(26-21)15-6-4-5-14-9-10-30-20(14)15/h4-6,9-13,16H,1-3,7-8H2,(H2,23,28)(H,25,26)(H,27,29)/t16-/m0/s1
InChIKeyLBFKKTKCCHRDOE-INIZCTEOSA-N
MW437.53 g/mol
LogP4.19
Rot. Bonds10

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

N-[(1S)-7-amino-1-[5-(1-benzofuran-7-yl)-1H-imidazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide (PubChem CID 90149184) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is N-[(1S)-7-amino-1-[5-(1-benzofuran-7-yl)-1H-imidazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-7-amino-1-[5-(1-benzofuran-7-yl)-1H-imidazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide
PubChem CID90149184
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC NameN-[(1S)-7-amino-1-[5-(1-benzofuran-7-yl)-1H-imidazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide
SMILESNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2cccc3ccoc23)[nH]1
InChIInChI=1S/C22H23N5O3S/c23-19(28)8-3-1-2-7-16(27-22(29)18-12-24-13-31-18)21-25-11-17(26-21)15-6-4-5-14-9-10-30-20(14)15/h4-6,9-13,16H,1-3,7-8H2,(H2,23,28)(H,25,26)(H,27,29)/t16-/m0/s1
InChIKeyLBFKKTKCCHRDOE-INIZCTEOSA-N
XLogP4.19
TPSA126.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-7-amino-1-[5-(1-benzofuran-7-yl)-1H-imidazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(1S)-7-amino-1-[5-(1-benzofuran-7-yl)-1H-imidazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide (CID 90149184) is N-[(1S)-7-amino-1-[5-(1-benzofuran-7-yl)-1H-imidazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-7-amino-1-[5-(1-benzofuran-7-yl)-1H-imidazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(1S)-7-amino-1-[5-(1-benzofuran-7-yl)-1H-imidazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide is NC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2cccc3ccoc23)[nH]1.
What is the InChIKey of N-[(1S)-7-amino-1-[5-(1-benzofuran-7-yl)-1H-imidazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide?
The InChIKey is LBFKKTKCCHRDOE-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23N5O3S/c23-19(28)8-3-1-2-7-16(27-22(29)18-12-24-13-31-18)21-25-11-17(26-21)15-6-4-5-14-9-10-30-20(14)15/h4-6,9-13,16H,1-3,7-8H2,(H2,23,28)(H,25,26)(H,27,29)/t16-/m0/s1.
What are the key properties of N-[(1S)-7-amino-1-[5-(1-benzofuran-7-yl)-1H-imidazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide?
N-[(1S)-7-amino-1-[5-(1-benzofuran-7-yl)-1H-imidazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide has a molecular weight of 437.53 g/mol, XLogP of 4.19, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-7-amino-1-[5-(1-benzofuran-7-yl)-1H-imidazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 90149184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).