3-[(2R)-1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazole-4-carbonyl]pyrrolidin-2-yl]-N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide

C31H32N10O3S — CID 88561511

IUPAC3-[(2R)-1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazole-4-carbonyl]pyrrolidin-2-yl]-N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
SMILESCN(C)[C@H]1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)c4nnn(-c5nonc5N)c4-c4ccccc4)c3)sc2C1
InChIInChI=1S/C31H32N10O3S/c1-39(2)21-13-14-22-24(17-21)45-31(33-22)34-29(42)20-11-6-10-19(16-20)23-12-7-15-40(23)30(43)25-26(18-8-4-3-5-9-18)41(38-35-25)28-27(32)36-44-37-28/h3-6,8-11,16,21,23H,7,12-15,17H2,1-2H3,(H2,32,36)(H,33,34,42)/t21-,23+/m0/s1
InChIKeyOOUVFKZYPAUJPH-JTHBVZDNSA-N
MW624.73 g/mol
LogP4.00
Rot. Bonds7

About 3-[(2R)-1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazole-4-carbonyl]pyrrolidin-2-yl]-N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide

3-[(2R)-1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazole-4-carbonyl]pyrrolidin-2-yl]-N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (PubChem CID 88561511) has the molecular formula C31H32N10O3S and a molecular weight of 624.73 g/mol. Its IUPAC name is 3-[(2R)-1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazole-4-carbonyl]pyrrolidin-2-yl]-N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-[(2R)-1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazole-4-carbonyl]pyrrolidin-2-yl]-N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
PubChem CID88561511
Molecular FormulaC31H32N10O3S
Molecular Weight624.73 g/mol
Exact Mass624.24
IUPAC Name3-[(2R)-1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazole-4-carbonyl]pyrrolidin-2-yl]-N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
SMILESCN(C)[C@H]1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)c4nnn(-c5nonc5N)c4-c4ccccc4)c3)sc2C1
InChIInChI=1S/C31H32N10O3S/c1-39(2)21-13-14-22-24(17-21)45-31(33-22)34-29(42)20-11-6-10-19(16-20)23-12-7-15-40(23)30(43)25-26(18-8-4-3-5-9-18)41(38-35-25)28-27(32)36-44-37-28/h3-6,8-11,16,21,23H,7,12-15,17H2,1-2H3,(H2,32,36)(H,33,34,42)/t21-,23+/m0/s1
InChIKeyOOUVFKZYPAUJPH-JTHBVZDNSA-N
XLogP4.00
TPSA161.19 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.73
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 3-[(2R)-1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazole-4-carbonyl]pyrrolidin-2-yl]-N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazole-4-carbonyl]pyrrolidin-2-yl]-N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The IUPAC name of 3-[(2R)-1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazole-4-carbonyl]pyrrolidin-2-yl]-N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (CID 88561511) is 3-[(2R)-1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazole-4-carbonyl]pyrrolidin-2-yl]-N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide.
What is the SMILES notation for 3-[(2R)-1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazole-4-carbonyl]pyrrolidin-2-yl]-N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The canonical SMILES for 3-[(2R)-1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazole-4-carbonyl]pyrrolidin-2-yl]-N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is CN(C)[C@H]1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)c4nnn(-c5nonc5N)c4-c4ccccc4)c3)sc2C1.
What is the InChIKey of 3-[(2R)-1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazole-4-carbonyl]pyrrolidin-2-yl]-N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is OOUVFKZYPAUJPH-JTHBVZDNSA-N. The full InChI is InChI=1S/C31H32N10O3S/c1-39(2)21-13-14-22-24(17-21)45-31(33-22)34-29(42)20-11-6-10-19(16-20)23-12-7-15-40(23)30(43)25-26(18-8-4-3-5-9-18)41(38-35-25)28-27(32)36-44-37-28/h3-6,8-11,16,21,23H,7,12-15,17H2,1-2H3,(H2,32,36)(H,33,34,42)/t21-,23+/m0/s1.
What are the key properties of 3-[(2R)-1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazole-4-carbonyl]pyrrolidin-2-yl]-N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
3-[(2R)-1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazole-4-carbonyl]pyrrolidin-2-yl]-N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 624.73 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazole-4-carbonyl]pyrrolidin-2-yl]-N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 88561511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).