(2R)-N-(3-cyanophenyl)-2-[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide

C28H30N6O2S — CID 88591173

IUPAC(2R)-N-(3-cyanophenyl)-2-[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide
SMILESCN(C)[C@H]1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)Nc4cccc(C#N)c4)c3)sc2C1
InChIInChI=1S/C28H30N6O2S/c1-33(2)22-11-12-23-25(16-22)37-27(31-23)32-26(35)20-8-4-7-19(15-20)24-10-5-13-34(24)28(36)30-21-9-3-6-18(14-21)17-29/h3-4,6-9,14-15,22,24H,5,10-13,16H2,1-2H3,(H,30,36)(H,31,32,35)/t22-,24+/m0/s1
InChIKeyHOQOXPZIFORKKX-LADGPHEKSA-N
MW514.66 g/mol
LogP5.05
Rot. Bonds5

About (2R)-N-(3-cyanophenyl)-2-[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide

(2R)-N-(3-cyanophenyl)-2-[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide (PubChem CID 88591173) has the molecular formula C28H30N6O2S and a molecular weight of 514.66 g/mol. Its IUPAC name is (2R)-N-(3-cyanophenyl)-2-[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-(3-cyanophenyl)-2-[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide
PubChem CID88591173
Molecular FormulaC28H30N6O2S
Molecular Weight514.66 g/mol
Exact Mass514.22
IUPAC Name(2R)-N-(3-cyanophenyl)-2-[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide
SMILESCN(C)[C@H]1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)Nc4cccc(C#N)c4)c3)sc2C1
InChIInChI=1S/C28H30N6O2S/c1-33(2)22-11-12-23-25(16-22)37-27(31-23)32-26(35)20-8-4-7-19(15-20)24-10-5-13-34(24)28(36)30-21-9-3-6-18(14-21)17-29/h3-4,6-9,14-15,22,24H,5,10-13,16H2,1-2H3,(H,30,36)(H,31,32,35)/t22-,24+/m0/s1
InChIKeyHOQOXPZIFORKKX-LADGPHEKSA-N
XLogP5.05
TPSA101.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.66
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-N-(3-cyanophenyl)-2-[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-cyanophenyl)-2-[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of (2R)-N-(3-cyanophenyl)-2-[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide (CID 88591173) is (2R)-N-(3-cyanophenyl)-2-[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2R)-N-(3-cyanophenyl)-2-[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-N-(3-cyanophenyl)-2-[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide is CN(C)[C@H]1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)Nc4cccc(C#N)c4)c3)sc2C1.
What is the InChIKey of (2R)-N-(3-cyanophenyl)-2-[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is HOQOXPZIFORKKX-LADGPHEKSA-N. The full InChI is InChI=1S/C28H30N6O2S/c1-33(2)22-11-12-23-25(16-22)37-27(31-23)32-26(35)20-8-4-7-19(15-20)24-10-5-13-34(24)28(36)30-21-9-3-6-18(14-21)17-29/h3-4,6-9,14-15,22,24H,5,10-13,16H2,1-2H3,(H,30,36)(H,31,32,35)/t22-,24+/m0/s1.
What are the key properties of (2R)-N-(3-cyanophenyl)-2-[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide?
(2R)-N-(3-cyanophenyl)-2-[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 514.66 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-cyanophenyl)-2-[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 88591173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).