1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide

C22H20N4O2S2 — CID 171722456

IUPAC1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide
SMILESO=C(Nc1nc2ccccc2s1)C1CCC(C(=O)Nc2nc3ccccc3s2)CC1
InChIInChI=1S/C22H20N4O2S2/c27-19(25-21-23-15-5-1-3-7-17(15)29-21)13-9-11-14(12-10-13)20(28)26-22-24-16-6-2-4-8-18(16)30-22/h1-8,13-14H,9-12H2,(H,23,25,27)(H,24,26,28)
InChIKeyPUPVVBBAPZNNMB-UHFFFAOYSA-N
MW436.56 g/mol
LogP5.29
Rot. Bonds4

About 1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide

1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide (PubChem CID 171722456) has the molecular formula C22H20N4O2S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide
PubChem CID171722456
Molecular FormulaC22H20N4O2S2
Molecular Weight436.56 g/mol
Exact Mass436.10
IUPAC Name1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide
SMILESO=C(Nc1nc2ccccc2s1)C1CCC(C(=O)Nc2nc3ccccc3s2)CC1
InChIInChI=1S/C22H20N4O2S2/c27-19(25-21-23-15-5-1-3-7-17(15)29-21)13-9-11-14(12-10-13)20(28)26-22-24-16-6-2-4-8-18(16)30-22/h1-8,13-14H,9-12H2,(H,23,25,27)(H,24,26,28)
InChIKeyPUPVVBBAPZNNMB-UHFFFAOYSA-N
XLogP5.29
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 835551
N-(1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 24705272
N-(1,3-benzothiazol-2-yl)-1-(cyclopropanecarbonyl)piperidine-4-carboxamide
CID 26251597
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
2-(1,3-benzothiazol-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 4153811
N-(1,3-benzothiazol-2-yl)-1-(6-methylpyridazin-3-yl)piperidine-4-carboxamide
CID 121118820
N-(1,3-benzothiazol-2-yl)-1-(2-methylbenzoyl)piperidine-4-carboxamide
CID 8882216
N-(6-fluoro-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 4228851
5-(1,3-benzothiazol-2-ylcarbamoyl)oxolane-2-carboxylic acid
CID 102687647
(1S,2R,3S,4S)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98563078
N-(1,3-benzothiazol-2-yl)-1-(6-chloropyridazin-3-yl)piperidine-4-carboxamide
CID 39088463
N-(1,3-benzothiazol-2-yl)-1-propanoylpiperidine-3-carboxamide
CID 60527440

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide (CID 171722456) is 1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide is O=C(Nc1nc2ccccc2s1)C1CCC(C(=O)Nc2nc3ccccc3s2)CC1.
What is the InChIKey of 1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide?
The InChIKey is PUPVVBBAPZNNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S2/c27-19(25-21-23-15-5-1-3-7-17(15)29-21)13-9-11-14(12-10-13)20(28)26-22-24-16-6-2-4-8-18(16)30-22/h1-8,13-14H,9-12H2,(H,23,25,27)(H,24,26,28).
What are the key properties of 1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide?
1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide has a molecular weight of 436.56 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide is sourced from PubChem (CID 171722456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).