N-[2-amino-5-[(4-methylthiophen-2-yl)methyl]phenyl]pyrrolidine-1-carboxamide

C17H21N3OS — CID 146186932

IUPACN-[2-amino-5-[(4-methylthiophen-2-yl)methyl]phenyl]pyrrolidine-1-carboxamide
SMILESCc1csc(Cc2ccc(N)c(NC(=O)N3CCCC3)c2)c1
InChIInChI=1S/C17H21N3OS/c1-12-8-14(22-11-12)9-13-4-5-15(18)16(10-13)19-17(21)20-6-2-3-7-20/h4-5,8,10-11H,2-3,6-7,9,18H2,1H3,(H,19,21)
InChIKeyCQZGBFQCUWUZMB-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.86
Rot. Bonds3

About N-[2-amino-5-[(4-methylthiophen-2-yl)methyl]phenyl]pyrrolidine-1-carboxamide

N-[2-amino-5-[(4-methylthiophen-2-yl)methyl]phenyl]pyrrolidine-1-carboxamide (PubChem CID 146186932) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is N-[2-amino-5-[(4-methylthiophen-2-yl)methyl]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-amino-5-[(4-methylthiophen-2-yl)methyl]phenyl]pyrrolidine-1-carboxamide
PubChem CID146186932
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC NameN-[2-amino-5-[(4-methylthiophen-2-yl)methyl]phenyl]pyrrolidine-1-carboxamide
SMILESCc1csc(Cc2ccc(N)c(NC(=O)N3CCCC3)c2)c1
InChIInChI=1S/C17H21N3OS/c1-12-8-14(22-11-12)9-13-4-5-15(18)16(10-13)19-17(21)20-6-2-3-7-20/h4-5,8,10-11H,2-3,6-7,9,18H2,1H3,(H,19,21)
InChIKeyCQZGBFQCUWUZMB-UHFFFAOYSA-N
XLogP3.86
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-5-[(4-methylthiophen-2-yl)methyl]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[2-amino-5-[(4-methylthiophen-2-yl)methyl]phenyl]pyrrolidine-1-carboxamide (CID 146186932) is N-[2-amino-5-[(4-methylthiophen-2-yl)methyl]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[2-amino-5-[(4-methylthiophen-2-yl)methyl]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[2-amino-5-[(4-methylthiophen-2-yl)methyl]phenyl]pyrrolidine-1-carboxamide is Cc1csc(Cc2ccc(N)c(NC(=O)N3CCCC3)c2)c1.
What is the InChIKey of N-[2-amino-5-[(4-methylthiophen-2-yl)methyl]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is CQZGBFQCUWUZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-12-8-14(22-11-12)9-13-4-5-15(18)16(10-13)19-17(21)20-6-2-3-7-20/h4-5,8,10-11H,2-3,6-7,9,18H2,1H3,(H,19,21).
What are the key properties of N-[2-amino-5-[(4-methylthiophen-2-yl)methyl]phenyl]pyrrolidine-1-carboxamide?
N-[2-amino-5-[(4-methylthiophen-2-yl)methyl]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 315.44 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-5-[(4-methylthiophen-2-yl)methyl]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 146186932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).