N-[5-[[(2S)-2-phenoxypropanoyl]amino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide

C23H25N3O3S — CID 92870639

IUPACN-[5-[[(2S)-2-phenoxypropanoyl]amino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
SMILESC[C@H](Oc1ccccc1)C(=O)Nc1ccc2sc(NC(=O)C3CCCCC3)nc2c1
InChIInChI=1S/C23H25N3O3S/c1-15(29-18-10-6-3-7-11-18)21(27)24-17-12-13-20-19(14-17)25-23(30-20)26-22(28)16-8-4-2-5-9-16/h3,6-7,10-16H,2,4-5,8-9H2,1H3,(H,24,27)(H,25,26,28)/t15-/m0/s1
InChIKeyWKIMFXQXNQBPSG-HNNXBMFYSA-N
MW423.54 g/mol
LogP5.22
Rot. Bonds6

About N-[5-[[(2S)-2-phenoxypropanoyl]amino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide

N-[5-[[(2S)-2-phenoxypropanoyl]amino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide (PubChem CID 92870639) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is N-[5-[[(2S)-2-phenoxypropanoyl]amino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[5-[[(2S)-2-phenoxypropanoyl]amino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
PubChem CID92870639
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC NameN-[5-[[(2S)-2-phenoxypropanoyl]amino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
SMILESC[C@H](Oc1ccccc1)C(=O)Nc1ccc2sc(NC(=O)C3CCCCC3)nc2c1
InChIInChI=1S/C23H25N3O3S/c1-15(29-18-10-6-3-7-11-18)21(27)24-17-12-13-20-19(14-17)25-23(30-20)26-22(28)16-8-4-2-5-9-16/h3,6-7,10-16H,2,4-5,8-9H2,1H3,(H,24,27)(H,25,26,28)/t15-/m0/s1
InChIKeyWKIMFXQXNQBPSG-HNNXBMFYSA-N
XLogP5.22
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.54
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-[(2-phenoxyacetyl)amino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
CID 46328736
N-[5-[(2-methylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
CID 46385418
N-[5-[(3,5-dimethoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
CID 46385432
N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-5-yl]pyridine-2-carboxamide
CID 46328705
N-[5-[(3,5-dimethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
CID 46385413
N-[5-(pentanoylamino)-1,3-benzothiazol-2-yl]cyclohexanecarboxamide;hydrochloride
CID 146057643
3-chloro-N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-5-yl]benzamide
CID 46328690
N-(1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 835551
N-[5-[[2-(3,4-diethoxyphenyl)acetyl]amino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
CID 46328732
N-(6-phenoxy-1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 7948425
N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-phenoxypropanamide
CID 86930482
N-[5-(cyclohexylcarbamoylamino)-1,3-benzothiazol-2-yl]acetamide
CID 46385341

Frequently Asked Questions

What is the IUPAC name of N-[5-[[(2S)-2-phenoxypropanoyl]amino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[5-[[(2S)-2-phenoxypropanoyl]amino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide (CID 92870639) is N-[5-[[(2S)-2-phenoxypropanoyl]amino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[5-[[(2S)-2-phenoxypropanoyl]amino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[5-[[(2S)-2-phenoxypropanoyl]amino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide is C[C@H](Oc1ccccc1)C(=O)Nc1ccc2sc(NC(=O)C3CCCCC3)nc2c1.
What is the InChIKey of N-[5-[[(2S)-2-phenoxypropanoyl]amino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide?
The InChIKey is WKIMFXQXNQBPSG-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-15(29-18-10-6-3-7-11-18)21(27)24-17-12-13-20-19(14-17)25-23(30-20)26-22(28)16-8-4-2-5-9-16/h3,6-7,10-16H,2,4-5,8-9H2,1H3,(H,24,27)(H,25,26,28)/t15-/m0/s1.
What are the key properties of N-[5-[[(2S)-2-phenoxypropanoyl]amino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide?
N-[5-[[(2S)-2-phenoxypropanoyl]amino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide has a molecular weight of 423.54 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(2S)-2-phenoxypropanoyl]amino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 92870639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).