(2S)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-1-propylsulfonylpiperidine-2-carboxamide

C20H28N4O4S2 — CID 51962243

IUPAC(2S)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-1-propylsulfonylpiperidine-2-carboxamide
SMILESCCCS(=O)(=O)N1CCCC[C@H]1C(=O)Nc1ccc2nc(N3CCOCC3)sc2c1
InChIInChI=1S/C20H28N4O4S2/c1-2-13-30(26,27)24-8-4-3-5-17(24)19(25)21-15-6-7-16-18(14-15)29-20(22-16)23-9-11-28-12-10-23/h6-7,14,17H,2-5,8-13H2,1H3,(H,21,25)/t17-/m0/s1
InChIKeyFWEKORMXVSAGKF-KRWDZBQOSA-N
MW452.60 g/mol
LogP2.67
Rot. Bonds6

About (2S)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-1-propylsulfonylpiperidine-2-carboxamide

(2S)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-1-propylsulfonylpiperidine-2-carboxamide (PubChem CID 51962243) has the molecular formula C20H28N4O4S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is (2S)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-1-propylsulfonylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-1-propylsulfonylpiperidine-2-carboxamide
PubChem CID51962243
Molecular FormulaC20H28N4O4S2
Molecular Weight452.60 g/mol
Exact Mass452.16
IUPAC Name(2S)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-1-propylsulfonylpiperidine-2-carboxamide
SMILESCCCS(=O)(=O)N1CCCC[C@H]1C(=O)Nc1ccc2nc(N3CCOCC3)sc2c1
InChIInChI=1S/C20H28N4O4S2/c1-2-13-30(26,27)24-8-4-3-5-17(24)19(25)21-15-6-7-16-18(14-15)29-20(22-16)23-9-11-28-12-10-23/h6-7,14,17H,2-5,8-13H2,1H3,(H,21,25)/t17-/m0/s1
InChIKeyFWEKORMXVSAGKF-KRWDZBQOSA-N
XLogP2.67
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-1-methylsulfonyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)pyrrolidine-2-carboxamide
CID 32622162
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
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)hexanamide
CID 43027638
3-amino-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)cyclohexane-1-carboxamide;dihydrochloride
CID 119833449
1-(2-methylpropanoyl)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)piperidine-3-carboxamide
CID 43066360
N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-1-propylsulfonylpiperidine-2-carboxamide
CID 55817715
(2S,5R)-5-(aminomethyl)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxolane-2-carboxamide
CID 120797130
(2S)-N-(4-bromophenyl)-1-propylsulfonylpiperidine-2-carboxamide
CID 51962204
N-(3,4-dimethylphenyl)-1-propylsulfonylpyrrolidine-2-carboxamide
CID 51240454

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-1-propylsulfonylpiperidine-2-carboxamide?
The IUPAC name of (2S)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-1-propylsulfonylpiperidine-2-carboxamide (CID 51962243) is (2S)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-1-propylsulfonylpiperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-1-propylsulfonylpiperidine-2-carboxamide?
The canonical SMILES for (2S)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-1-propylsulfonylpiperidine-2-carboxamide is CCCS(=O)(=O)N1CCCC[C@H]1C(=O)Nc1ccc2nc(N3CCOCC3)sc2c1.
What is the InChIKey of (2S)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-1-propylsulfonylpiperidine-2-carboxamide?
The InChIKey is FWEKORMXVSAGKF-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H28N4O4S2/c1-2-13-30(26,27)24-8-4-3-5-17(24)19(25)21-15-6-7-16-18(14-15)29-20(22-16)23-9-11-28-12-10-23/h6-7,14,17H,2-5,8-13H2,1H3,(H,21,25)/t17-/m0/s1.
What are the key properties of (2S)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-1-propylsulfonylpiperidine-2-carboxamide?
(2S)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-1-propylsulfonylpiperidine-2-carboxamide has a molecular weight of 452.60 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-1-propylsulfonylpiperidine-2-carboxamide is sourced from PubChem (CID 51962243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).