N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N'-(4-cyclopentyloxyphenyl)oxamide

C22H24N4O3S — CID 47044394

IUPACN-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N'-(4-cyclopentyloxyphenyl)oxamide
SMILESO=C(NCCNc1nc2ccccc2s1)C(=O)Nc1ccc(OC2CCCC2)cc1
InChIInChI=1S/C22H24N4O3S/c27-20(23-13-14-24-22-26-18-7-3-4-8-19(18)30-22)21(28)25-15-9-11-17(12-10-15)29-16-5-1-2-6-16/h3-4,7-12,16H,1-2,5-6,13-14H2,(H,23,27)(H,24,26)(H,25,28)
InChIKeyDOONGDIGQRPRQZ-UHFFFAOYSA-N
MW424.53 g/mol
LogP3.78
Rot. Bonds7

About N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N'-(4-cyclopentyloxyphenyl)oxamide

N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N'-(4-cyclopentyloxyphenyl)oxamide (PubChem CID 47044394) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N'-(4-cyclopentyloxyphenyl)oxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N'-(4-cyclopentyloxyphenyl)oxamide
PubChem CID47044394
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC NameN-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N'-(4-cyclopentyloxyphenyl)oxamide
SMILESO=C(NCCNc1nc2ccccc2s1)C(=O)Nc1ccc(OC2CCCC2)cc1
InChIInChI=1S/C22H24N4O3S/c27-20(23-13-14-24-22-26-18-7-3-4-8-19(18)30-22)21(28)25-15-9-11-17(12-10-15)29-16-5-1-2-6-16/h3-4,7-12,16H,1-2,5-6,13-14H2,(H,23,27)(H,24,26)(H,25,28)
InChIKeyDOONGDIGQRPRQZ-UHFFFAOYSA-N
XLogP3.78
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N'-(4-cyclopentyloxyphenyl)oxamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N'-(4-cyclopentyloxyphenyl)oxamide (CID 47044394) is N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N'-(4-cyclopentyloxyphenyl)oxamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N'-(4-cyclopentyloxyphenyl)oxamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N'-(4-cyclopentyloxyphenyl)oxamide is O=C(NCCNc1nc2ccccc2s1)C(=O)Nc1ccc(OC2CCCC2)cc1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N'-(4-cyclopentyloxyphenyl)oxamide?
The InChIKey is DOONGDIGQRPRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c27-20(23-13-14-24-22-26-18-7-3-4-8-19(18)30-22)21(28)25-15-9-11-17(12-10-15)29-16-5-1-2-6-16/h3-4,7-12,16H,1-2,5-6,13-14H2,(H,23,27)(H,24,26)(H,25,28).
What are the key properties of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N'-(4-cyclopentyloxyphenyl)oxamide?
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N'-(4-cyclopentyloxyphenyl)oxamide has a molecular weight of 424.53 g/mol, XLogP of 3.78, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N'-(4-cyclopentyloxyphenyl)oxamide is sourced from PubChem (CID 47044394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).