N-[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propyl]cyclohexanecarboxamide

C20H26ClN3O2S — CID 142442562

IUPACN-[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propyl]cyclohexanecarboxamide
SMILESCCC(=O)N[C@H](CNC(=O)C1CCCCC1)Cc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C20H26ClN3O2S/c1-2-18(25)23-15(12-22-20(26)13-6-4-3-5-7-13)11-19-24-16-9-8-14(21)10-17(16)27-19/h8-10,13,15H,2-7,11-12H2,1H3,(H,22,26)(H,23,25)/t15-/m0/s1
InChIKeyTXGRKLRPLAJAOB-HNNXBMFYSA-N
MW407.97 g/mol
LogP4.08
Rot. Bonds7

About N-[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propyl]cyclohexanecarboxamide

N-[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propyl]cyclohexanecarboxamide (PubChem CID 142442562) has the molecular formula C20H26ClN3O2S and a molecular weight of 407.97 g/mol. Its IUPAC name is N-[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propyl]cyclohexanecarboxamide
PubChem CID142442562
Molecular FormulaC20H26ClN3O2S
Molecular Weight407.97 g/mol
Exact Mass407.14
IUPAC NameN-[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propyl]cyclohexanecarboxamide
SMILESCCC(=O)N[C@H](CNC(=O)C1CCCCC1)Cc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C20H26ClN3O2S/c1-2-18(25)23-15(12-22-20(26)13-6-4-3-5-7-13)11-19-24-16-9-8-14(21)10-17(16)27-19/h8-10,13,15H,2-7,11-12H2,1H3,(H,22,26)(H,23,25)/t15-/m0/s1
InChIKeyTXGRKLRPLAJAOB-HNNXBMFYSA-N
XLogP4.08
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.97
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propyl]cyclohexanecarboxamide?
The IUPAC name of N-[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propyl]cyclohexanecarboxamide (CID 142442562) is N-[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propyl]cyclohexanecarboxamide?
The canonical SMILES for N-[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propyl]cyclohexanecarboxamide is CCC(=O)N[C@H](CNC(=O)C1CCCCC1)Cc1nc2ccc(Cl)cc2s1.
What is the InChIKey of N-[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propyl]cyclohexanecarboxamide?
The InChIKey is TXGRKLRPLAJAOB-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26ClN3O2S/c1-2-18(25)23-15(12-22-20(26)13-6-4-3-5-7-13)11-19-24-16-9-8-14(21)10-17(16)27-19/h8-10,13,15H,2-7,11-12H2,1H3,(H,22,26)(H,23,25)/t15-/m0/s1.
What are the key properties of N-[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propyl]cyclohexanecarboxamide?
N-[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propyl]cyclohexanecarboxamide has a molecular weight of 407.97 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propyl]cyclohexanecarboxamide is sourced from PubChem (CID 142442562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).