(2R)-1-methylsulfonyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)pyrrolidine-2-carboxamide

C17H22N4O4S2 — CID 32622162

IUPAC(2R)-1-methylsulfonyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)pyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N1CCC[C@@H]1C(=O)Nc1ccc2nc(N3CCOCC3)sc2c1
InChIInChI=1S/C17H22N4O4S2/c1-27(23,24)21-6-2-3-14(21)16(22)18-12-4-5-13-15(11-12)26-17(19-13)20-7-9-25-10-8-20/h4-5,11,14H,2-3,6-10H2,1H3,(H,18,22)/t14-/m1/s1
InChIKeyUPFLLVDAYWZXBI-CQSZACIVSA-N
MW410.52 g/mol
LogP1.50
Rot. Bonds4

About (2R)-1-methylsulfonyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)pyrrolidine-2-carboxamide

(2R)-1-methylsulfonyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)pyrrolidine-2-carboxamide (PubChem CID 32622162) has the molecular formula C17H22N4O4S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is (2R)-1-methylsulfonyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-methylsulfonyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)pyrrolidine-2-carboxamide
PubChem CID32622162
Molecular FormulaC17H22N4O4S2
Molecular Weight410.52 g/mol
Exact Mass410.11
IUPAC Name(2R)-1-methylsulfonyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)pyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N1CCC[C@@H]1C(=O)Nc1ccc2nc(N3CCOCC3)sc2c1
InChIInChI=1S/C17H22N4O4S2/c1-27(23,24)21-6-2-3-14(21)16(22)18-12-4-5-13-15(11-12)26-17(19-13)20-7-9-25-10-8-20/h4-5,11,14H,2-3,6-10H2,1H3,(H,18,22)/t14-/m1/s1
InChIKeyUPFLLVDAYWZXBI-CQSZACIVSA-N
XLogP1.50
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-1-propylsulfonylpiperidine-2-carboxamide
CID 51962243
trans-(1R,2R)-2-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide
CID 37040801
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 55719254
(3R)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxolane-3-carboxamide
CID 95272006
1-cycloheptyl-3-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)urea
CID 75466716
1-(2-methylpropanoyl)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)piperidine-3-carboxamide
CID 43066360
3-amino-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)cyclohexane-1-carboxamide;dihydrochloride
CID 119833449
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 46557962
(2S,5R)-5-(aminomethyl)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxolane-2-carboxamide
CID 120797130
(1R,2R,4S)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98291832
(2S)-1-methylsulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 27452375
1-amino-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide
CID 119833426

Frequently Asked Questions

What is the IUPAC name of (2R)-1-methylsulfonyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-methylsulfonyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)pyrrolidine-2-carboxamide (CID 32622162) is (2R)-1-methylsulfonyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-methylsulfonyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-methylsulfonyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)pyrrolidine-2-carboxamide is CS(=O)(=O)N1CCC[C@@H]1C(=O)Nc1ccc2nc(N3CCOCC3)sc2c1.
What is the InChIKey of (2R)-1-methylsulfonyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)pyrrolidine-2-carboxamide?
The InChIKey is UPFLLVDAYWZXBI-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22N4O4S2/c1-27(23,24)21-6-2-3-14(21)16(22)18-12-4-5-13-15(11-12)26-17(19-13)20-7-9-25-10-8-20/h4-5,11,14H,2-3,6-10H2,1H3,(H,18,22)/t14-/m1/s1.
What are the key properties of (2R)-1-methylsulfonyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)pyrrolidine-2-carboxamide?
(2R)-1-methylsulfonyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)pyrrolidine-2-carboxamide has a molecular weight of 410.52 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-methylsulfonyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 32622162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).