(2S)-N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide

C24H29N5O4S — CID 55940417

IUPAC(2S)-N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
SMILESCC1CN(c2ccc(CNC(=O)[C@@H]3CCCN3C3=NS(=O)(=O)c4ccccc43)cn2)CC(C)O1
InChIInChI=1S/C24H29N5O4S/c1-16-14-28(15-17(2)33-16)22-10-9-18(12-25-22)13-26-24(30)20-7-5-11-29(20)23-19-6-3-4-8-21(19)34(31,32)27-23/h3-4,6,8-10,12,16-17,20H,5,7,11,13-15H2,1-2H3,(H,26,30)/t16?,17?,20-/m0/s1
InChIKeyBMUMUWQZMCGQNN-UHYCVJNDSA-N
MW483.59 g/mol
LogP1.92
Rot. Bonds4

About (2S)-N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide

(2S)-N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide (PubChem CID 55940417) has the molecular formula C24H29N5O4S and a molecular weight of 483.59 g/mol. Its IUPAC name is (2S)-N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
PubChem CID55940417
Molecular FormulaC24H29N5O4S
Molecular Weight483.59 g/mol
Exact Mass483.19
IUPAC Name(2S)-N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
SMILESCC1CN(c2ccc(CNC(=O)[C@@H]3CCCN3C3=NS(=O)(=O)c4ccccc43)cn2)CC(C)O1
InChIInChI=1S/C24H29N5O4S/c1-16-14-28(15-17(2)33-16)22-10-9-18(12-25-22)13-26-24(30)20-7-5-11-29(20)23-19-6-3-4-8-21(19)34(31,32)27-23/h3-4,6,8-10,12,16-17,20H,5,7,11,13-15H2,1-2H3,(H,26,30)/t16?,17?,20-/m0/s1
InChIKeyBMUMUWQZMCGQNN-UHYCVJNDSA-N
XLogP1.92
TPSA104.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 55940052
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 55938468
N-(2-aminoethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 119383070
3-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 119350913
(2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(furan-2-ylmethyl)piperidine-2-carboxamide
CID 8867921
methyl 4-[2-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]ethyl]benzoate
CID 55941686
(2S)-N-cyclopropyl-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 11937744
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrrolidine-2-carboxamide
CID 31425010
(2S)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 17395544
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide
CID 55938275
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 73146331
[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]-(3-methylpiperidin-1-yl)methanone
CID 55937172

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide (CID 55940417) is (2S)-N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide is CC1CN(c2ccc(CNC(=O)[C@@H]3CCCN3C3=NS(=O)(=O)c4ccccc43)cn2)CC(C)O1.
What is the InChIKey of (2S)-N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide?
The InChIKey is BMUMUWQZMCGQNN-UHYCVJNDSA-N. The full InChI is InChI=1S/C24H29N5O4S/c1-16-14-28(15-17(2)33-16)22-10-9-18(12-25-22)13-26-24(30)20-7-5-11-29(20)23-19-6-3-4-8-21(19)34(31,32)27-23/h3-4,6,8-10,12,16-17,20H,5,7,11,13-15H2,1-2H3,(H,26,30)/t16?,17?,20-/m0/s1.
What are the key properties of (2S)-N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide?
(2S)-N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide has a molecular weight of 483.59 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 55940417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).