N-[(2S,3R)-3-methyl-1-oxo-1-thiomorpholin-4-ylpentan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide

C22H26N4O2S2 — CID 51833982

IUPACN-[(2S,3R)-3-methyl-1-oxo-1-thiomorpholin-4-ylpentan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
SMILESCC[C@@H](C)[C@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)N1CCSCC1
InChIInChI=1S/C22H26N4O2S2/c1-3-15(2)19(21(28)25-10-12-29-13-11-25)24-20(27)16-6-7-17-18(14-16)30-22(23-17)26-8-4-5-9-26/h4-9,14-15,19H,3,10-13H2,1-2H3,(H,24,27)/t15-,19+/m1/s1
InChIKeySXLUDOXHUCJRIV-BEFAXECRSA-N
MW442.61 g/mol
LogP3.81
Rot. Bonds6

About N-[(2S,3R)-3-methyl-1-oxo-1-thiomorpholin-4-ylpentan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide

N-[(2S,3R)-3-methyl-1-oxo-1-thiomorpholin-4-ylpentan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide (PubChem CID 51833982) has the molecular formula C22H26N4O2S2 and a molecular weight of 442.61 g/mol. Its IUPAC name is N-[(2S,3R)-3-methyl-1-oxo-1-thiomorpholin-4-ylpentan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-methyl-1-oxo-1-thiomorpholin-4-ylpentan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
PubChem CID51833982
Molecular FormulaC22H26N4O2S2
Molecular Weight442.61 g/mol
Exact Mass442.15
IUPAC NameN-[(2S,3R)-3-methyl-1-oxo-1-thiomorpholin-4-ylpentan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
SMILESCC[C@@H](C)[C@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)N1CCSCC1
InChIInChI=1S/C22H26N4O2S2/c1-3-15(2)19(21(28)25-10-12-29-13-11-25)24-20(27)16-6-7-17-18(14-16)30-22(23-17)26-8-4-5-9-26/h4-9,14-15,19H,3,10-13H2,1-2H3,(H,24,27)/t15-,19+/m1/s1
InChIKeySXLUDOXHUCJRIV-BEFAXECRSA-N
XLogP3.81
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-methyl-1-oxo-1-thiomorpholin-4-ylpentan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[(2S,3R)-3-methyl-1-oxo-1-thiomorpholin-4-ylpentan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide (CID 51833982) is N-[(2S,3R)-3-methyl-1-oxo-1-thiomorpholin-4-ylpentan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[(2S,3R)-3-methyl-1-oxo-1-thiomorpholin-4-ylpentan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[(2S,3R)-3-methyl-1-oxo-1-thiomorpholin-4-ylpentan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide is CC[C@@H](C)[C@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)N1CCSCC1.
What is the InChIKey of N-[(2S,3R)-3-methyl-1-oxo-1-thiomorpholin-4-ylpentan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?
The InChIKey is SXLUDOXHUCJRIV-BEFAXECRSA-N. The full InChI is InChI=1S/C22H26N4O2S2/c1-3-15(2)19(21(28)25-10-12-29-13-11-25)24-20(27)16-6-7-17-18(14-16)30-22(23-17)26-8-4-5-9-26/h4-9,14-15,19H,3,10-13H2,1-2H3,(H,24,27)/t15-,19+/m1/s1.
What are the key properties of N-[(2S,3R)-3-methyl-1-oxo-1-thiomorpholin-4-ylpentan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?
N-[(2S,3R)-3-methyl-1-oxo-1-thiomorpholin-4-ylpentan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide has a molecular weight of 442.61 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-methyl-1-oxo-1-thiomorpholin-4-ylpentan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 51833982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).