N-[2-(cyclohexanecarbonylamino)ethyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide

C20H27N3O5S — CID 55854787

IUPACN-[2-(cyclohexanecarbonylamino)ethyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
SMILESCC(C)N1C(=O)c2ccc(C(=O)NCCNC(=O)C3CCCCC3)cc2S1(=O)=O
InChIInChI=1S/C20H27N3O5S/c1-13(2)23-20(26)16-9-8-15(12-17(16)29(23,27)28)19(25)22-11-10-21-18(24)14-6-4-3-5-7-14/h8-9,12-14H,3-7,10-11H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyPJRIDQDSLLPNLI-UHFFFAOYSA-N
MW421.52 g/mol
LogP1.67
Rot. Bonds6

About N-[2-(cyclohexanecarbonylamino)ethyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide

N-[2-(cyclohexanecarbonylamino)ethyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide (PubChem CID 55854787) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is N-[2-(cyclohexanecarbonylamino)ethyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexanecarbonylamino)ethyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
PubChem CID55854787
Molecular FormulaC20H27N3O5S
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC NameN-[2-(cyclohexanecarbonylamino)ethyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
SMILESCC(C)N1C(=O)c2ccc(C(=O)NCCNC(=O)C3CCCCC3)cc2S1(=O)=O
InChIInChI=1S/C20H27N3O5S/c1-13(2)23-20(26)16-9-8-15(12-17(16)29(23,27)28)19(25)22-11-10-21-18(24)14-6-4-3-5-7-14/h8-9,12-14H,3-7,10-11H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyPJRIDQDSLLPNLI-UHFFFAOYSA-N
XLogP1.67
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 119385002
1,1,3-trioxo-2-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 119513990
1,1,3-trioxo-N-(3-piperazin-1-ylpropyl)-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 119393951
1,1,3-trioxo-N-piperidin-4-yl-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 119389740
1,1,3-trioxo-N-(3-piperazin-1-ylpropyl)-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 119393950
N-[(2R)-2-(ethylamino)propyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 120652306
N-(3-methyl-2-phenylbutyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 60511192
N-[2-(cyclopropanecarbonylamino)ethyl]-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide
CID 108540249
N-[1-(aminomethyl)cyclopentyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 119567891
N-[(5-bromothiophen-2-yl)methyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 55852544
N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 55845832
N-[2-(cyclohexanecarbonylamino)ethyl]-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
CID 55805700

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexanecarbonylamino)ethyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide?
The IUPAC name of N-[2-(cyclohexanecarbonylamino)ethyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide (CID 55854787) is N-[2-(cyclohexanecarbonylamino)ethyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[2-(cyclohexanecarbonylamino)ethyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide?
The canonical SMILES for N-[2-(cyclohexanecarbonylamino)ethyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide is CC(C)N1C(=O)c2ccc(C(=O)NCCNC(=O)C3CCCCC3)cc2S1(=O)=O.
What is the InChIKey of N-[2-(cyclohexanecarbonylamino)ethyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide?
The InChIKey is PJRIDQDSLLPNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5S/c1-13(2)23-20(26)16-9-8-15(12-17(16)29(23,27)28)19(25)22-11-10-21-18(24)14-6-4-3-5-7-14/h8-9,12-14H,3-7,10-11H2,1-2H3,(H,21,24)(H,22,25).
What are the key properties of N-[2-(cyclohexanecarbonylamino)ethyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide?
N-[2-(cyclohexanecarbonylamino)ethyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide has a molecular weight of 421.52 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexanecarbonylamino)ethyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide is sourced from PubChem (CID 55854787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).