1-[2-[[3-(phenylsulfanylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile

C19H25N3OS — CID 21109971

IUPAC1-[2-[[3-(phenylsulfanylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#CC1CCCN1C(=O)CNC1CCC(CSc2ccccc2)C1
InChIInChI=1S/C19H25N3OS/c20-12-17-5-4-10-22(17)19(23)13-21-16-9-8-15(11-16)14-24-18-6-2-1-3-7-18/h1-3,6-7,15-17,21H,4-5,8-11,13-14H2
InChIKeyKEHAWZZIEWZIIJ-UHFFFAOYSA-N
MW343.50 g/mol
LogP3.05
Rot. Bonds6

About 1-[2-[[3-(phenylsulfanylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile

1-[2-[[3-(phenylsulfanylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 21109971) has the molecular formula C19H25N3OS and a molecular weight of 343.50 g/mol. Its IUPAC name is 1-[2-[[3-(phenylsulfanylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-[2-[[3-(phenylsulfanylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID21109971
Molecular FormulaC19H25N3OS
Molecular Weight343.50 g/mol
Exact Mass343.17
IUPAC Name1-[2-[[3-(phenylsulfanylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#CC1CCCN1C(=O)CNC1CCC(CSc2ccccc2)C1
InChIInChI=1S/C19H25N3OS/c20-12-17-5-4-10-22(17)19(23)13-21-16-9-8-15(11-16)14-24-18-6-2-1-3-7-18/h1-3,6-7,15-17,21H,4-5,8-11,13-14H2
InChIKeyKEHAWZZIEWZIIJ-UHFFFAOYSA-N
XLogP3.05
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-(phenylsulfanylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of 1-[2-[[3-(phenylsulfanylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 21109971) is 1-[2-[[3-(phenylsulfanylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-[2-[[3-(phenylsulfanylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for 1-[2-[[3-(phenylsulfanylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile is N#CC1CCCN1C(=O)CNC1CCC(CSc2ccccc2)C1.
What is the InChIKey of 1-[2-[[3-(phenylsulfanylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is KEHAWZZIEWZIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3OS/c20-12-17-5-4-10-22(17)19(23)13-21-16-9-8-15(11-16)14-24-18-6-2-1-3-7-18/h1-3,6-7,15-17,21H,4-5,8-11,13-14H2.
What are the key properties of 1-[2-[[3-(phenylsulfanylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
1-[2-[[3-(phenylsulfanylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 343.50 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-(phenylsulfanylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 21109971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).