N-(3,4-dichlorophenyl)-4-[(2S)-2-(ethylsulfanylmethyl)pyrrolidin-1-yl]piperidine-1-carboxamide

C19H27Cl2N3OS — CID 99874905

IUPACN-(3,4-dichlorophenyl)-4-[(2S)-2-(ethylsulfanylmethyl)pyrrolidin-1-yl]piperidine-1-carboxamide
SMILESCCSC[C@@H]1CCCN1C1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C19H27Cl2N3OS/c1-2-26-13-16-4-3-9-24(16)15-7-10-23(11-8-15)19(25)22-14-5-6-17(20)18(21)12-14/h5-6,12,15-16H,2-4,7-11,13H2,1H3,(H,22,25)/t16-/m0/s1
InChIKeyAOYROIJWBMCHTC-INIZCTEOSA-N
MW416.42 g/mol
LogP5.21
Rot. Bonds5

About N-(3,4-dichlorophenyl)-4-[(2S)-2-(ethylsulfanylmethyl)pyrrolidin-1-yl]piperidine-1-carboxamide

N-(3,4-dichlorophenyl)-4-[(2S)-2-(ethylsulfanylmethyl)pyrrolidin-1-yl]piperidine-1-carboxamide (PubChem CID 99874905) has the molecular formula C19H27Cl2N3OS and a molecular weight of 416.42 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-4-[(2S)-2-(ethylsulfanylmethyl)pyrrolidin-1-yl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-4-[(2S)-2-(ethylsulfanylmethyl)pyrrolidin-1-yl]piperidine-1-carboxamide
PubChem CID99874905
Molecular FormulaC19H27Cl2N3OS
Molecular Weight416.42 g/mol
Exact Mass415.13
IUPAC NameN-(3,4-dichlorophenyl)-4-[(2S)-2-(ethylsulfanylmethyl)pyrrolidin-1-yl]piperidine-1-carboxamide
SMILESCCSC[C@@H]1CCCN1C1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C19H27Cl2N3OS/c1-2-26-13-16-4-3-9-24(16)15-7-10-23(11-8-15)19(25)22-14-5-6-17(20)18(21)12-14/h5-6,12,15-16H,2-4,7-11,13H2,1H3,(H,22,25)/t16-/m0/s1
InChIKeyAOYROIJWBMCHTC-INIZCTEOSA-N
XLogP5.21
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.42
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-4-[(2S)-2-(ethylsulfanylmethyl)pyrrolidin-1-yl]piperidine-1-carboxamide?
The IUPAC name of N-(3,4-dichlorophenyl)-4-[(2S)-2-(ethylsulfanylmethyl)pyrrolidin-1-yl]piperidine-1-carboxamide (CID 99874905) is N-(3,4-dichlorophenyl)-4-[(2S)-2-(ethylsulfanylmethyl)pyrrolidin-1-yl]piperidine-1-carboxamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-4-[(2S)-2-(ethylsulfanylmethyl)pyrrolidin-1-yl]piperidine-1-carboxamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-4-[(2S)-2-(ethylsulfanylmethyl)pyrrolidin-1-yl]piperidine-1-carboxamide is CCSC[C@@H]1CCCN1C1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of N-(3,4-dichlorophenyl)-4-[(2S)-2-(ethylsulfanylmethyl)pyrrolidin-1-yl]piperidine-1-carboxamide?
The InChIKey is AOYROIJWBMCHTC-INIZCTEOSA-N. The full InChI is InChI=1S/C19H27Cl2N3OS/c1-2-26-13-16-4-3-9-24(16)15-7-10-23(11-8-15)19(25)22-14-5-6-17(20)18(21)12-14/h5-6,12,15-16H,2-4,7-11,13H2,1H3,(H,22,25)/t16-/m0/s1.
What are the key properties of N-(3,4-dichlorophenyl)-4-[(2S)-2-(ethylsulfanylmethyl)pyrrolidin-1-yl]piperidine-1-carboxamide?
N-(3,4-dichlorophenyl)-4-[(2S)-2-(ethylsulfanylmethyl)pyrrolidin-1-yl]piperidine-1-carboxamide has a molecular weight of 416.42 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-4-[(2S)-2-(ethylsulfanylmethyl)pyrrolidin-1-yl]piperidine-1-carboxamide is sourced from PubChem (CID 99874905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).