2-chloro-4-[2-methylpropyl-[(3S)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]amino]benzonitrile

C21H26ClN3S — CID 59454678

IUPAC2-chloro-4-[2-methylpropyl-[(3S)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]amino]benzonitrile
SMILESCc1ccsc1CN1CC[C@H](N(CC(C)C)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C21H26ClN3S/c1-15(2)12-25(18-5-4-17(11-23)20(22)10-18)19-6-8-24(13-19)14-21-16(3)7-9-26-21/h4-5,7,9-10,15,19H,6,8,12-14H2,1-3H3/t19-/m0/s1
InChIKeyPADUSLCGJPXSBV-IBGZPJMESA-N
MW387.98 g/mol
LogP5.32
Rot. Bonds6

About 2-chloro-4-[2-methylpropyl-[(3S)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]amino]benzonitrile

2-chloro-4-[2-methylpropyl-[(3S)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]amino]benzonitrile (PubChem CID 59454678) has the molecular formula C21H26ClN3S and a molecular weight of 387.98 g/mol. Its IUPAC name is 2-chloro-4-[2-methylpropyl-[(3S)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[2-methylpropyl-[(3S)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]amino]benzonitrile
PubChem CID59454678
Molecular FormulaC21H26ClN3S
Molecular Weight387.98 g/mol
Exact Mass387.15
IUPAC Name2-chloro-4-[2-methylpropyl-[(3S)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]amino]benzonitrile
SMILESCc1ccsc1CN1CC[C@H](N(CC(C)C)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C21H26ClN3S/c1-15(2)12-25(18-5-4-17(11-23)20(22)10-18)19-6-8-24(13-19)14-21-16(3)7-9-26-21/h4-5,7,9-10,15,19H,6,8,12-14H2,1-3H3/t19-/m0/s1
InChIKeyPADUSLCGJPXSBV-IBGZPJMESA-N
XLogP5.32
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.98
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-chloro-4-[2-methylpropyl-[(3S)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-methylpropyl-[(3S)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[2-methylpropyl-[(3S)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]amino]benzonitrile (CID 59454678) is 2-chloro-4-[2-methylpropyl-[(3S)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[2-methylpropyl-[(3S)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[2-methylpropyl-[(3S)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]amino]benzonitrile is Cc1ccsc1CN1CC[C@H](N(CC(C)C)c2ccc(C#N)c(Cl)c2)C1.
What is the InChIKey of 2-chloro-4-[2-methylpropyl-[(3S)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is PADUSLCGJPXSBV-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26ClN3S/c1-15(2)12-25(18-5-4-17(11-23)20(22)10-18)19-6-8-24(13-19)14-21-16(3)7-9-26-21/h4-5,7,9-10,15,19H,6,8,12-14H2,1-3H3/t19-/m0/s1.
What are the key properties of 2-chloro-4-[2-methylpropyl-[(3S)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]amino]benzonitrile?
2-chloro-4-[2-methylpropyl-[(3S)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 387.98 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-methylpropyl-[(3S)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 59454678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).