N,N-dicyclohexyl-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide

C22H30N2O4S — CID 44922130

IUPACN,N-dicyclohexyl-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
SMILESO=C(CCN1C(=O)c2ccccc2S1(=O)=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C22H30N2O4S/c25-21(24(17-9-3-1-4-10-17)18-11-5-2-6-12-18)15-16-23-22(26)19-13-7-8-14-20(19)29(23,27)28/h7-8,13-14,17-18H,1-6,9-12,15-16H2
InChIKeyGHBQNVYKJUENFH-UHFFFAOYSA-N
MW418.56 g/mol
LogP3.72
Rot. Bonds5

About N,N-dicyclohexyl-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide

N,N-dicyclohexyl-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide (PubChem CID 44922130) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is N,N-dicyclohexyl-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound NameN,N-dicyclohexyl-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
PubChem CID44922130
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC NameN,N-dicyclohexyl-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
SMILESO=C(CCN1C(=O)c2ccccc2S1(=O)=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C22H30N2O4S/c25-21(24(17-9-3-1-4-10-17)18-11-5-2-6-12-18)15-16-23-22(26)19-13-7-8-14-20(19)29(23,27)28/h7-8,13-14,17-18H,1-6,9-12,15-16H2
InChIKeyGHBQNVYKJUENFH-UHFFFAOYSA-N
XLogP3.72
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(azepan-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7600690
2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175852
N-butyl-N-ethyl-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 7600681
(2S)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexylbutanamide
CID 100527698
2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentylpropanamide
CID 132617244
2-(2-cyclohexylsulfanylethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 9289919
N-cyclohexyl-2-[2-phenylethyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide
CID 132622913
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-cyclopentylpropanoate
CID 8580403
ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
CID 691185
2-[(2-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentylpropanamide
CID 132621835
cyclohexyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
CID 70382073
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide
CID 132632072

Frequently Asked Questions

What is the IUPAC name of N,N-dicyclohexyl-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The IUPAC name of N,N-dicyclohexyl-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide (CID 44922130) is N,N-dicyclohexyl-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide.
What is the SMILES notation for N,N-dicyclohexyl-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The canonical SMILES for N,N-dicyclohexyl-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide is O=C(CCN1C(=O)c2ccccc2S1(=O)=O)N(C1CCCCC1)C1CCCCC1.
What is the InChIKey of N,N-dicyclohexyl-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The InChIKey is GHBQNVYKJUENFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4S/c25-21(24(17-9-3-1-4-10-17)18-11-5-2-6-12-18)15-16-23-22(26)19-13-7-8-14-20(19)29(23,27)28/h7-8,13-14,17-18H,1-6,9-12,15-16H2.
What are the key properties of N,N-dicyclohexyl-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
N,N-dicyclohexyl-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide has a molecular weight of 418.56 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dicyclohexyl-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 44922130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).