2-methyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-sulfonamide

C19H20N4O3S2 — CID 131891662

IUPAC2-methyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-sulfonamide
SMILESCc1nc2ccc(S(=O)(=O)N(Cc3ccncc3)C[C@@H]3CCC(=O)N3)cc2s1
InChIInChI=1S/C19H20N4O3S2/c1-13-21-17-4-3-16(10-18(17)27-13)28(25,26)23(11-14-6-8-20-9-7-14)12-15-2-5-19(24)22-15/h3-4,6-10,15H,2,5,11-12H2,1H3,(H,22,24)/t15-/m0/s1
InChIKeyCZTZKJSEHMMFND-HNNXBMFYSA-N
MW416.53 g/mol
LogP2.47
Rot. Bonds6

About 2-methyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-sulfonamide

2-methyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-sulfonamide (PubChem CID 131891662) has the molecular formula C19H20N4O3S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 2-methyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name2-methyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-sulfonamide
PubChem CID131891662
Molecular FormulaC19H20N4O3S2
Molecular Weight416.53 g/mol
Exact Mass416.10
IUPAC Name2-methyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-sulfonamide
SMILESCc1nc2ccc(S(=O)(=O)N(Cc3ccncc3)C[C@@H]3CCC(=O)N3)cc2s1
InChIInChI=1S/C19H20N4O3S2/c1-13-21-17-4-3-16(10-18(17)27-13)28(25,26)23(11-14-6-8-20-9-7-14)12-15-2-5-19(24)22-15/h3-4,6-10,15H,2,5,11-12H2,1H3,(H,22,24)/t15-/m0/s1
InChIKeyCZTZKJSEHMMFND-HNNXBMFYSA-N
XLogP2.47
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-methyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-sulfonamide with MolForge

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Related Compounds

3-methyl-2-oxo-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-sulfonamide
CID 131899918
N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 131938419
(5S)-5-[[[benzyl(methyl)sulfamoyl]-(pyridin-4-ylmethyl)amino]methyl]pyrrolidin-2-one
CID 131925449
2-[benzyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-N-cyclopropylacetamide
CID 20944874
2-[benzyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-N-cyclohexylacetamide
CID 20944864
N-benzyl-2-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-benzothiazole-6-sulfonamide
CID 20944877
2-methyl-1,3-benzothiazole-6-sulfonyl fluoride
CID 150804150
2-(2-methyl-1,3-thiazol-4-yl)-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)acetamide
CID 91839800
N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-carboxamide
CID 74247243
N-(methoxymethyl)-2-methyl-1,3-benzothiazole-6-sulfonamide
CID 58839440
N-ethyl-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 7938079
4-amino-N-ethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 61138237

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 2-methyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-sulfonamide (CID 131891662) is 2-methyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 2-methyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 2-methyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-sulfonamide is Cc1nc2ccc(S(=O)(=O)N(Cc3ccncc3)C[C@@H]3CCC(=O)N3)cc2s1.
What is the InChIKey of 2-methyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-sulfonamide?
The InChIKey is CZTZKJSEHMMFND-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H20N4O3S2/c1-13-21-17-4-3-16(10-18(17)27-13)28(25,26)23(11-14-6-8-20-9-7-14)12-15-2-5-19(24)22-15/h3-4,6-10,15H,2,5,11-12H2,1H3,(H,22,24)/t15-/m0/s1.
What are the key properties of 2-methyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-sulfonamide?
2-methyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-sulfonamide has a molecular weight of 416.53 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-4-ylmethyl)-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 131891662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).