2-(cyclopentylamino)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide

C24H29N3O5S2 — CID 122655503

IUPAC2-(cyclopentylamino)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(C(NC2CCCC2)C(=O)Nc2nc3cc(OC)c(OC)cc3s2)cc1
InChIInChI=1S/C24H29N3O5S2/c1-4-34(29,30)17-11-9-15(10-12-17)22(25-16-7-5-6-8-16)23(28)27-24-26-18-13-19(31-2)20(32-3)14-21(18)33-24/h9-14,16,22,25H,4-8H2,1-3H3,(H,26,27,28)
InChIKeySMNYCCSVGOJIOI-UHFFFAOYSA-N
MW503.65 g/mol
LogP4.32
Rot. Bonds9

About 2-(cyclopentylamino)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide

2-(cyclopentylamino)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide (PubChem CID 122655503) has the molecular formula C24H29N3O5S2 and a molecular weight of 503.65 g/mol. Its IUPAC name is 2-(cyclopentylamino)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-(cyclopentylamino)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide
PubChem CID122655503
Molecular FormulaC24H29N3O5S2
Molecular Weight503.65 g/mol
Exact Mass503.15
IUPAC Name2-(cyclopentylamino)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(C(NC2CCCC2)C(=O)Nc2nc3cc(OC)c(OC)cc3s2)cc1
InChIInChI=1S/C24H29N3O5S2/c1-4-34(29,30)17-11-9-15(10-12-17)22(25-16-7-5-6-8-16)23(28)27-24-26-18-13-19(31-2)20(32-3)14-21(18)33-24/h9-14,16,22,25H,4-8H2,1-3H3,(H,26,27,28)
InChIKeySMNYCCSVGOJIOI-UHFFFAOYSA-N
XLogP4.32
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-cyclopropyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)propanamide
CID 122655237
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenoxy)-2-(4-ethylsulfonylphenyl)acetamide
CID 122655231
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)-2-morpholin-4-ylacetamide
CID 122666656
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
CID 7295315
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-ethylsulfonylphenyl)cyclopropane-1-carboxamide
CID 122655414
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)-2-(4-ethynyl-2-methylphenoxy)acetamide
CID 134479225
N-(6-chloro-5-methoxy-1,3-benzothiazol-2-yl)-2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)acetamide
CID 122655655
2-(4-butylsulfonylphenyl)-2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide
CID 122655542
2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(3-ethylsulfonylphenyl)acetamide
CID 122655396
N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)butanamide
CID 155649899
2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide
CID 122655530
(2R)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 40858724

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylamino)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide?
The IUPAC name of 2-(cyclopentylamino)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide (CID 122655503) is 2-(cyclopentylamino)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-(cyclopentylamino)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide?
The canonical SMILES for 2-(cyclopentylamino)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide is CCS(=O)(=O)c1ccc(C(NC2CCCC2)C(=O)Nc2nc3cc(OC)c(OC)cc3s2)cc1.
What is the InChIKey of 2-(cyclopentylamino)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide?
The InChIKey is SMNYCCSVGOJIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5S2/c1-4-34(29,30)17-11-9-15(10-12-17)22(25-16-7-5-6-8-16)23(28)27-24-26-18-13-19(31-2)20(32-3)14-21(18)33-24/h9-14,16,22,25H,4-8H2,1-3H3,(H,26,27,28).
What are the key properties of 2-(cyclopentylamino)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide?
2-(cyclopentylamino)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide has a molecular weight of 503.65 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylamino)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide is sourced from PubChem (CID 122655503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).