N-[(1S,2R)-2-(1,3-benzothiazol-2-ylamino)cyclopentyl]-2,6-dimethoxybenzamide

C21H23N3O3S — CID 122438686

IUPACN-[(1S,2R)-2-(1,3-benzothiazol-2-ylamino)cyclopentyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)N[C@H]1CCC[C@H]1Nc1nc2ccccc2s1
InChIInChI=1S/C21H23N3O3S/c1-26-16-10-6-11-17(27-2)19(16)20(25)22-13-8-5-9-14(13)23-21-24-15-7-3-4-12-18(15)28-21/h3-4,6-7,10-14H,5,8-9H2,1-2H3,(H,22,25)(H,23,24)/t13-,14+/m0/s1
InChIKeyPQSRJJBKNVQRDI-UONOGXRCSA-N
MW397.50 g/mol
LogP4.08
Rot. Bonds6

About N-[(1S,2R)-2-(1,3-benzothiazol-2-ylamino)cyclopentyl]-2,6-dimethoxybenzamide

N-[(1S,2R)-2-(1,3-benzothiazol-2-ylamino)cyclopentyl]-2,6-dimethoxybenzamide (PubChem CID 122438686) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[(1S,2R)-2-(1,3-benzothiazol-2-ylamino)cyclopentyl]-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-(1,3-benzothiazol-2-ylamino)cyclopentyl]-2,6-dimethoxybenzamide
PubChem CID122438686
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC NameN-[(1S,2R)-2-(1,3-benzothiazol-2-ylamino)cyclopentyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)N[C@H]1CCC[C@H]1Nc1nc2ccccc2s1
InChIInChI=1S/C21H23N3O3S/c1-26-16-10-6-11-17(27-2)19(16)20(25)22-13-8-5-9-14(13)23-21-24-15-7-3-4-12-18(15)28-21/h3-4,6-7,10-14H,5,8-9H2,1-2H3,(H,22,25)(H,23,24)/t13-,14+/m0/s1
InChIKeyPQSRJJBKNVQRDI-UONOGXRCSA-N
XLogP4.08
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-(1,3-benzothiazol-2-ylamino)cyclopentyl]-2,6-dimethoxybenzamide?
The IUPAC name of N-[(1S,2R)-2-(1,3-benzothiazol-2-ylamino)cyclopentyl]-2,6-dimethoxybenzamide (CID 122438686) is N-[(1S,2R)-2-(1,3-benzothiazol-2-ylamino)cyclopentyl]-2,6-dimethoxybenzamide.
What is the SMILES notation for N-[(1S,2R)-2-(1,3-benzothiazol-2-ylamino)cyclopentyl]-2,6-dimethoxybenzamide?
The canonical SMILES for N-[(1S,2R)-2-(1,3-benzothiazol-2-ylamino)cyclopentyl]-2,6-dimethoxybenzamide is COc1cccc(OC)c1C(=O)N[C@H]1CCC[C@H]1Nc1nc2ccccc2s1.
What is the InChIKey of N-[(1S,2R)-2-(1,3-benzothiazol-2-ylamino)cyclopentyl]-2,6-dimethoxybenzamide?
The InChIKey is PQSRJJBKNVQRDI-UONOGXRCSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-26-16-10-6-11-17(27-2)19(16)20(25)22-13-8-5-9-14(13)23-21-24-15-7-3-4-12-18(15)28-21/h3-4,6-7,10-14H,5,8-9H2,1-2H3,(H,22,25)(H,23,24)/t13-,14+/m0/s1.
What are the key properties of N-[(1S,2R)-2-(1,3-benzothiazol-2-ylamino)cyclopentyl]-2,6-dimethoxybenzamide?
N-[(1S,2R)-2-(1,3-benzothiazol-2-ylamino)cyclopentyl]-2,6-dimethoxybenzamide has a molecular weight of 397.50 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-(1,3-benzothiazol-2-ylamino)cyclopentyl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 122438686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).