1-cyclohexyl-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide

C20H27N3O3S — CID 3637915

IUPAC1-cyclohexyl-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCC1(C)CC(=O)c2sc(NC(=O)C3CC(=O)N(C4CCCCC4)C3)nc2C1
InChIInChI=1S/C20H27N3O3S/c1-20(2)9-14-17(15(24)10-20)27-19(21-14)22-18(26)12-8-16(25)23(11-12)13-6-4-3-5-7-13/h12-13H,3-11H2,1-2H3,(H,21,22,26)
InChIKeyPMZGNNINYCHDMR-UHFFFAOYSA-N
MW389.52 g/mol
LogP3.42
Rot. Bonds3

About 1-cyclohexyl-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide

1-cyclohexyl-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 3637915) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is 1-cyclohexyl-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-cyclohexyl-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID3637915
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name1-cyclohexyl-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCC1(C)CC(=O)c2sc(NC(=O)C3CC(=O)N(C4CCCCC4)C3)nc2C1
InChIInChI=1S/C20H27N3O3S/c1-20(2)9-14-17(15(24)10-20)27-19(21-14)22-18(26)12-8-16(25)23(11-12)13-6-4-3-5-7-13/h12-13H,3-11H2,1-2H3,(H,21,22,26)
InChIKeyPMZGNNINYCHDMR-UHFFFAOYSA-N
XLogP3.42
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)cyclohexanecarboxamide
CID 2055840
(3R)-1-(4-chlorophenyl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 7337191
(3S)-1-butyl-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 9399625
(3R)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-[(2R)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9373330
(3S)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40964252
1-cyclohexyl-N-(11-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 110211919
1-cyclohexyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 2991661
(3R)-1-cyclohexyl-5-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 7336940
1-cyclopentyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 17081409
1-cyclohexyl-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 4683890
1-cyclopentyl-5-oxo-N-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 17081286
(3S)-1-cyclopentyl-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 7438429

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-cyclohexyl-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide (CID 3637915) is 1-cyclohexyl-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-cyclohexyl-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-cyclohexyl-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide is CC1(C)CC(=O)c2sc(NC(=O)C3CC(=O)N(C4CCCCC4)C3)nc2C1.
What is the InChIKey of 1-cyclohexyl-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is PMZGNNINYCHDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-20(2)9-14-17(15(24)10-20)27-19(21-14)22-18(26)12-8-16(25)23(11-12)13-6-4-3-5-7-13/h12-13H,3-11H2,1-2H3,(H,21,22,26).
What are the key properties of 1-cyclohexyl-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
1-cyclohexyl-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 389.52 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 3637915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).