N-[5-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-5-azaspiro[2.4]heptan-7-yl]-1,2-benzothiazole-5-carboxamide

C20H21N5O2S — CID 167762101

IUPACN-[5-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-5-azaspiro[2.4]heptan-7-yl]-1,2-benzothiazole-5-carboxamide
SMILESCc1[nH]cnc1CC(=O)N1CC(NC(=O)c2ccc3sncc3c2)C2(CC2)C1
InChIInChI=1S/C20H21N5O2S/c1-12-15(22-11-21-12)7-18(26)25-9-17(20(10-25)4-5-20)24-19(27)13-2-3-16-14(6-13)8-23-28-16/h2-3,6,8,11,17H,4-5,7,9-10H2,1H3,(H,21,22)(H,24,27)
InChIKeyGZCGKVZIYRHZGW-UHFFFAOYSA-N
MW395.49 g/mol
LogP2.29
Rot. Bonds4

About N-[5-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-5-azaspiro[2.4]heptan-7-yl]-1,2-benzothiazole-5-carboxamide

N-[5-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-5-azaspiro[2.4]heptan-7-yl]-1,2-benzothiazole-5-carboxamide (PubChem CID 167762101) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is N-[5-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-5-azaspiro[2.4]heptan-7-yl]-1,2-benzothiazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-5-azaspiro[2.4]heptan-7-yl]-1,2-benzothiazole-5-carboxamide
PubChem CID167762101
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC NameN-[5-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-5-azaspiro[2.4]heptan-7-yl]-1,2-benzothiazole-5-carboxamide
SMILESCc1[nH]cnc1CC(=O)N1CC(NC(=O)c2ccc3sncc3c2)C2(CC2)C1
InChIInChI=1S/C20H21N5O2S/c1-12-15(22-11-21-12)7-18(26)25-9-17(20(10-25)4-5-20)24-19(27)13-2-3-16-14(6-13)8-23-28-16/h2-3,6,8,11,17H,4-5,7,9-10H2,1H3,(H,21,22)(H,24,27)
InChIKeyGZCGKVZIYRHZGW-UHFFFAOYSA-N
XLogP2.29
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-5-azaspiro[2.4]heptan-7-yl]-1,2-benzothiazole-5-carboxamide?
The IUPAC name of N-[5-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-5-azaspiro[2.4]heptan-7-yl]-1,2-benzothiazole-5-carboxamide (CID 167762101) is N-[5-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-5-azaspiro[2.4]heptan-7-yl]-1,2-benzothiazole-5-carboxamide.
What is the SMILES notation for N-[5-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-5-azaspiro[2.4]heptan-7-yl]-1,2-benzothiazole-5-carboxamide?
The canonical SMILES for N-[5-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-5-azaspiro[2.4]heptan-7-yl]-1,2-benzothiazole-5-carboxamide is Cc1[nH]cnc1CC(=O)N1CC(NC(=O)c2ccc3sncc3c2)C2(CC2)C1.
What is the InChIKey of N-[5-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-5-azaspiro[2.4]heptan-7-yl]-1,2-benzothiazole-5-carboxamide?
The InChIKey is GZCGKVZIYRHZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-12-15(22-11-21-12)7-18(26)25-9-17(20(10-25)4-5-20)24-19(27)13-2-3-16-14(6-13)8-23-28-16/h2-3,6,8,11,17H,4-5,7,9-10H2,1H3,(H,21,22)(H,24,27).
What are the key properties of N-[5-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-5-azaspiro[2.4]heptan-7-yl]-1,2-benzothiazole-5-carboxamide?
N-[5-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-5-azaspiro[2.4]heptan-7-yl]-1,2-benzothiazole-5-carboxamide has a molecular weight of 395.49 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-5-azaspiro[2.4]heptan-7-yl]-1,2-benzothiazole-5-carboxamide is sourced from PubChem (CID 167762101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).