N,N'-bis(1,3-benzothiazol-2-yl)-2-[(1R)-cyclopent-2-en-1-yl]propanediamide

C22H18N4O2S2 — CID 99638162

IUPACN,N'-bis(1,3-benzothiazol-2-yl)-2-[(1R)-cyclopent-2-en-1-yl]propanediamide
SMILESO=C(Nc1nc2ccccc2s1)C(C(=O)Nc1nc2ccccc2s1)[C@H]1C=CCC1
InChIInChI=1S/C22H18N4O2S2/c27-19(25-21-23-14-9-3-5-11-16(14)29-21)18(13-7-1-2-8-13)20(28)26-22-24-15-10-4-6-12-17(15)30-22/h1,3-7,9-13,18H,2,8H2,(H,23,25,27)(H,24,26,28)/t13-/m0/s1
InChIKeyORPKLDBVUFDOKO-ZDUSSCGKSA-N
MW434.55 g/mol
LogP5.07
Rot. Bonds5

About N,N'-bis(1,3-benzothiazol-2-yl)-2-[(1R)-cyclopent-2-en-1-yl]propanediamide

N,N'-bis(1,3-benzothiazol-2-yl)-2-[(1R)-cyclopent-2-en-1-yl]propanediamide (PubChem CID 99638162) has the molecular formula C22H18N4O2S2 and a molecular weight of 434.55 g/mol. Its IUPAC name is N,N'-bis(1,3-benzothiazol-2-yl)-2-[(1R)-cyclopent-2-en-1-yl]propanediamide.

Molecular Properties

Compound NameN,N'-bis(1,3-benzothiazol-2-yl)-2-[(1R)-cyclopent-2-en-1-yl]propanediamide
PubChem CID99638162
Molecular FormulaC22H18N4O2S2
Molecular Weight434.55 g/mol
Exact Mass434.09
IUPAC NameN,N'-bis(1,3-benzothiazol-2-yl)-2-[(1R)-cyclopent-2-en-1-yl]propanediamide
SMILESO=C(Nc1nc2ccccc2s1)C(C(=O)Nc1nc2ccccc2s1)[C@H]1C=CCC1
InChIInChI=1S/C22H18N4O2S2/c27-19(25-21-23-14-9-3-5-11-16(14)29-21)18(13-7-1-2-8-13)20(28)26-22-24-15-10-4-6-12-17(15)30-22/h1,3-7,9-13,18H,2,8H2,(H,23,25,27)(H,24,26,28)/t13-/m0/s1
InChIKeyORPKLDBVUFDOKO-ZDUSSCGKSA-N
XLogP5.07
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.55
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide
CID 171722456
(2R)-N-(1,3-benzothiazol-2-yl)-2-cyclopentyl-2-phenylacetamide
CID 940434
N-(1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 835551
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
N-(1,3-benzothiazol-2-yl)-2-hydroxybutanamide;silver
CID 87950103
(2S)-2-amino-N-(1,3-benzothiazol-2-yl)-3-methylbutanamide;hydrochloride
CID 119262464
N-(1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 24705272
(1R,2S,3S,4S)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11900348
2-(1,3-benzothiazol-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 4153811
1-(1,3-benzothiazol-2-yl)-3-cycloheptylurea
CID 30264876
N-(1,3-benzothiazol-2-yl)-4-(dimethylamino)piperidine-1-carboxamide
CID 51078799
N-(1,3-benzothiazol-2-yl)-1-(cyclopropanecarbonyl)piperidine-4-carboxamide
CID 26251597

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(1,3-benzothiazol-2-yl)-2-[(1R)-cyclopent-2-en-1-yl]propanediamide?
The IUPAC name of N,N'-bis(1,3-benzothiazol-2-yl)-2-[(1R)-cyclopent-2-en-1-yl]propanediamide (CID 99638162) is N,N'-bis(1,3-benzothiazol-2-yl)-2-[(1R)-cyclopent-2-en-1-yl]propanediamide.
What is the SMILES notation for N,N'-bis(1,3-benzothiazol-2-yl)-2-[(1R)-cyclopent-2-en-1-yl]propanediamide?
The canonical SMILES for N,N'-bis(1,3-benzothiazol-2-yl)-2-[(1R)-cyclopent-2-en-1-yl]propanediamide is O=C(Nc1nc2ccccc2s1)C(C(=O)Nc1nc2ccccc2s1)[C@H]1C=CCC1.
What is the InChIKey of N,N'-bis(1,3-benzothiazol-2-yl)-2-[(1R)-cyclopent-2-en-1-yl]propanediamide?
The InChIKey is ORPKLDBVUFDOKO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H18N4O2S2/c27-19(25-21-23-14-9-3-5-11-16(14)29-21)18(13-7-1-2-8-13)20(28)26-22-24-15-10-4-6-12-17(15)30-22/h1,3-7,9-13,18H,2,8H2,(H,23,25,27)(H,24,26,28)/t13-/m0/s1.
What are the key properties of N,N'-bis(1,3-benzothiazol-2-yl)-2-[(1R)-cyclopent-2-en-1-yl]propanediamide?
N,N'-bis(1,3-benzothiazol-2-yl)-2-[(1R)-cyclopent-2-en-1-yl]propanediamide has a molecular weight of 434.55 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(1,3-benzothiazol-2-yl)-2-[(1R)-cyclopent-2-en-1-yl]propanediamide is sourced from PubChem (CID 99638162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).