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

C16H19N3OS — CID 71465772

IUPACN-[2-amino-5-(4-methylthiophen-2-yl)phenyl]pyrrolidine-1-carboxamide
SMILESCc1csc(-c2ccc(N)c(NC(=O)N3CCCC3)c2)c1
InChIInChI=1S/C16H19N3OS/c1-11-8-15(21-10-11)12-4-5-13(17)14(9-12)18-16(20)19-6-2-3-7-19/h4-5,8-10H,2-3,6-7,17H2,1H3,(H,18,20)
InChIKeyPKLYMUKSAKDKOL-UHFFFAOYSA-N
MW301.42 g/mol
LogP3.93
Rot. Bonds2

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

N-[2-amino-5-(4-methylthiophen-2-yl)phenyl]pyrrolidine-1-carboxamide (PubChem CID 71465772) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is N-[2-amino-5-(4-methylthiophen-2-yl)phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-amino-5-(4-methylthiophen-2-yl)phenyl]pyrrolidine-1-carboxamide
PubChem CID71465772
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC NameN-[2-amino-5-(4-methylthiophen-2-yl)phenyl]pyrrolidine-1-carboxamide
SMILESCc1csc(-c2ccc(N)c(NC(=O)N3CCCC3)c2)c1
InChIInChI=1S/C16H19N3OS/c1-11-8-15(21-10-11)12-4-5-13(17)14(9-12)18-16(20)19-6-2-3-7-19/h4-5,8-10H,2-3,6-7,17H2,1H3,(H,18,20)
InChIKeyPKLYMUKSAKDKOL-UHFFFAOYSA-N
XLogP3.93
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 53.93
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)phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[2-amino-5-(4-methylthiophen-2-yl)phenyl]pyrrolidine-1-carboxamide (CID 71465772) is N-[2-amino-5-(4-methylthiophen-2-yl)phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[2-amino-5-(4-methylthiophen-2-yl)phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[2-amino-5-(4-methylthiophen-2-yl)phenyl]pyrrolidine-1-carboxamide is Cc1csc(-c2ccc(N)c(NC(=O)N3CCCC3)c2)c1.
What is the InChIKey of N-[2-amino-5-(4-methylthiophen-2-yl)phenyl]pyrrolidine-1-carboxamide?
The InChIKey is PKLYMUKSAKDKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-11-8-15(21-10-11)12-4-5-13(17)14(9-12)18-16(20)19-6-2-3-7-19/h4-5,8-10H,2-3,6-7,17H2,1H3,(H,18,20).
What are the key properties of N-[2-amino-5-(4-methylthiophen-2-yl)phenyl]pyrrolidine-1-carboxamide?
N-[2-amino-5-(4-methylthiophen-2-yl)phenyl]pyrrolidine-1-carboxamide has a molecular weight of 301.42 g/mol, XLogP of 3.93, 2 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)phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 71465772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).