N-[3-(ethylsulfanylmethyl)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide

C15H22N2O2S — CID 111475142

IUPACN-[3-(ethylsulfanylmethyl)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESCCSCc1cccc(NC(=O)N2CCC(CO)C2)c1
InChIInChI=1S/C15H22N2O2S/c1-2-20-11-12-4-3-5-14(8-12)16-15(19)17-7-6-13(9-17)10-18/h3-5,8,13,18H,2,6-7,9-11H2,1H3,(H,16,19)
InChIKeyQKFSMEGFWOPSDL-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.79
Rot. Bonds5

About N-[3-(ethylsulfanylmethyl)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide

N-[3-(ethylsulfanylmethyl)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide (PubChem CID 111475142) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is N-[3-(ethylsulfanylmethyl)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(ethylsulfanylmethyl)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
PubChem CID111475142
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC NameN-[3-(ethylsulfanylmethyl)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESCCSCc1cccc(NC(=O)N2CCC(CO)C2)c1
InChIInChI=1S/C15H22N2O2S/c1-2-20-11-12-4-3-5-14(8-12)16-15(19)17-7-6-13(9-17)10-18/h3-5,8,13,18H,2,6-7,9-11H2,1H3,(H,16,19)
InChIKeyQKFSMEGFWOPSDL-UHFFFAOYSA-N
XLogP2.79
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(hydroxymethyl)-N-[3-(pyrazol-1-ylmethyl)phenyl]pyrrolidine-1-carboxamide
CID 111443078
N-[3-(aminomethyl)phenyl]-4-ethylpiperidine-1-carboxamide
CID 61421947
N-[3-(difluoromethoxy)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111443095
4-(hydroxymethyl)-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 61320986
3-(hydroxymethyl)-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-1-carboxamide
CID 111443082
(3R)-3-(2,5-dihydropyrrol-1-yl)-N-[3-(methylsulfanylmethyl)phenyl]pyrrolidine-1-carboxamide
CID 98349166
3-(hydroxymethyl)-N-[4-(phenylmethoxymethyl)phenyl]pyrrolidine-1-carboxamide
CID 111475189
N-(3-acetylphenyl)-3-(2-hydroxyethyl)pyrrolidine-1-carboxamide
CID 115647557
2-[3-[(3-ethylpiperidine-1-carbonyl)amino]phenyl]acetic acid
CID 65345636
(3S)-N-[3-(cyclopentylsulfanylmethyl)phenyl]-3-hydroxypyrrolidine-1-carboxamide
CID 111475040
N-[3-(aminomethyl)phenyl]-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 106836739
1-[3-(ethylsulfanylmethyl)phenyl]-3-(4-hydroxycyclohexyl)urea
CID 111475151

Frequently Asked Questions

What is the IUPAC name of N-[3-(ethylsulfanylmethyl)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide?
The IUPAC name of N-[3-(ethylsulfanylmethyl)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide (CID 111475142) is N-[3-(ethylsulfanylmethyl)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[3-(ethylsulfanylmethyl)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-[3-(ethylsulfanylmethyl)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide is CCSCc1cccc(NC(=O)N2CCC(CO)C2)c1.
What is the InChIKey of N-[3-(ethylsulfanylmethyl)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide?
The InChIKey is QKFSMEGFWOPSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-2-20-11-12-4-3-5-14(8-12)16-15(19)17-7-6-13(9-17)10-18/h3-5,8,13,18H,2,6-7,9-11H2,1H3,(H,16,19).
What are the key properties of N-[3-(ethylsulfanylmethyl)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide?
N-[3-(ethylsulfanylmethyl)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide has a molecular weight of 294.42 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(ethylsulfanylmethyl)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 111475142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).