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

C24H29N5O3S — CID 55940052

IUPAC(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESCC1CCN(c2ccc(CNC(=O)[C@@H]3CCCN3C3=NS(=O)(=O)c4ccccc43)cn2)CC1
InChIInChI=1S/C24H29N5O3S/c1-17-10-13-28(14-11-17)22-9-8-18(15-25-22)16-26-24(30)20-6-4-12-29(20)23-19-5-2-3-7-21(19)33(31,32)27-23/h2-3,5,7-9,15,17,20H,4,6,10-14,16H2,1H3,(H,26,30)/t20-/m0/s1
InChIKeyWRDNYTTWKDOXRL-FQEVSTJZSA-N
MW467.60 g/mol
LogP2.55
Rot. Bonds4

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

(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 55940052) has the molecular formula C24H29N5O3S and a molecular weight of 467.60 g/mol. Its IUPAC name is (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide
PubChem CID55940052
Molecular FormulaC24H29N5O3S
Molecular Weight467.60 g/mol
Exact Mass467.20
IUPAC Name(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESCC1CCN(c2ccc(CNC(=O)[C@@H]3CCCN3C3=NS(=O)(=O)c4ccccc43)cn2)CC1
InChIInChI=1S/C24H29N5O3S/c1-17-10-13-28(14-11-17)22-9-8-18(15-25-22)16-26-24(30)20-6-4-12-29(20)23-19-5-2-3-7-21(19)33(31,32)27-23/h2-3,5,7-9,15,17,20H,4,6,10-14,16H2,1H3,(H,26,30)/t20-/m0/s1
InChIKeyWRDNYTTWKDOXRL-FQEVSTJZSA-N
XLogP2.55
TPSA94.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(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
(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
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
(2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(furan-2-ylmethyl)piperidine-2-carboxamide
CID 8867921
(2S)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 17395544
(2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 31455676
[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]-(3-methylpiperidin-1-yl)methanone
CID 55937172
(2S)-N-(2-anilino-2-oxoethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 55991363

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 55940052) is (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide is CC1CCN(c2ccc(CNC(=O)[C@@H]3CCCN3C3=NS(=O)(=O)c4ccccc43)cn2)CC1.
What is the InChIKey of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is WRDNYTTWKDOXRL-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H29N5O3S/c1-17-10-13-28(14-11-17)22-9-8-18(15-25-22)16-26-24(30)20-6-4-12-29(20)23-19-5-2-3-7-21(19)33(31,32)27-23/h2-3,5,7-9,15,17,20H,4,6,10-14,16H2,1H3,(H,26,30)/t20-/m0/s1.
What are the key properties of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 467.60 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 55940052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).