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

C29H32N6O2S — CID 56599238

IUPAC(2R)-N-(3-cyanophenyl)-2-[3-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide
SMILESCCCN[C@H]1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)Nc4cccc(C#N)c4)c3)sc2C1
InChIInChI=1S/C29H32N6O2S/c1-2-13-31-22-11-12-24-26(17-22)38-28(33-24)34-27(36)21-8-4-7-20(16-21)25-10-5-14-35(25)29(37)32-23-9-3-6-19(15-23)18-30/h3-4,6-9,15-16,22,25,31H,2,5,10-14,17H2,1H3,(H,32,37)(H,33,34,36)/t22-,25+/m0/s1
InChIKeyXADRFNDKZMGPNI-WIOPSUGQSA-N
MW528.68 g/mol
LogP5.49
Rot. Bonds7

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

(2R)-N-(3-cyanophenyl)-2-[3-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide (PubChem CID 56599238) has the molecular formula C29H32N6O2S and a molecular weight of 528.68 g/mol. Its IUPAC name is (2R)-N-(3-cyanophenyl)-2-[3-[[(6S)-6-(propylamino)-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-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide
PubChem CID56599238
Molecular FormulaC29H32N6O2S
Molecular Weight528.68 g/mol
Exact Mass528.23
IUPAC Name(2R)-N-(3-cyanophenyl)-2-[3-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide
SMILESCCCN[C@H]1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)Nc4cccc(C#N)c4)c3)sc2C1
InChIInChI=1S/C29H32N6O2S/c1-2-13-31-22-11-12-24-26(17-22)38-28(33-24)34-27(36)21-8-4-7-20(16-21)25-10-5-14-35(25)29(37)32-23-9-3-6-19(15-23)18-30/h3-4,6-9,15-16,22,25,31H,2,5,10-14,17H2,1H3,(H,32,37)(H,33,34,36)/t22-,25+/m0/s1
InChIKeyXADRFNDKZMGPNI-WIOPSUGQSA-N
XLogP5.49
TPSA110.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.68
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-N-(3-cyanophenyl)-2-[3-[[(6S)-6-(propylamino)-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-(propylamino)-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-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide (CID 56599238) is (2R)-N-(3-cyanophenyl)-2-[3-[[(6S)-6-(propylamino)-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-(propylamino)-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-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide is CCCN[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-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is XADRFNDKZMGPNI-WIOPSUGQSA-N. The full InChI is InChI=1S/C29H32N6O2S/c1-2-13-31-22-11-12-24-26(17-22)38-28(33-24)34-27(36)21-8-4-7-20(16-21)25-10-5-14-35(25)29(37)32-23-9-3-6-19(15-23)18-30/h3-4,6-9,15-16,22,25,31H,2,5,10-14,17H2,1H3,(H,32,37)(H,33,34,36)/t22-,25+/m0/s1.
What are the key properties of (2R)-N-(3-cyanophenyl)-2-[3-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide?
(2R)-N-(3-cyanophenyl)-2-[3-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 528.68 g/mol, XLogP of 5.49, 7 rotatable bonds, 3 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-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 56599238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).