2,2,5,5-tetramethyl-N-[3-[(2-phenylsulfanylacetyl)amino]propyl]-1H-pyrrole-3-carboxamide

C20H29N3O2S — CID 14306908

IUPAC2,2,5,5-tetramethyl-N-[3-[(2-phenylsulfanylacetyl)amino]propyl]-1H-pyrrole-3-carboxamide
SMILESCC1(C)C=C(C(=O)NCCCNC(=O)CSc2ccccc2)C(C)(C)N1
InChIInChI=1S/C20H29N3O2S/c1-19(2)13-16(20(3,4)23-19)18(25)22-12-8-11-21-17(24)14-26-15-9-6-5-7-10-15/h5-7,9-10,13,23H,8,11-12,14H2,1-4H3,(H,21,24)(H,22,25)
InChIKeySHEOQKBZJAVNKY-UHFFFAOYSA-N
MW375.54 g/mol
LogP2.49
Rot. Bonds8

About 2,2,5,5-tetramethyl-N-[3-[(2-phenylsulfanylacetyl)amino]propyl]-1H-pyrrole-3-carboxamide

2,2,5,5-tetramethyl-N-[3-[(2-phenylsulfanylacetyl)amino]propyl]-1H-pyrrole-3-carboxamide (PubChem CID 14306908) has the molecular formula C20H29N3O2S and a molecular weight of 375.54 g/mol. Its IUPAC name is 2,2,5,5-tetramethyl-N-[3-[(2-phenylsulfanylacetyl)amino]propyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name2,2,5,5-tetramethyl-N-[3-[(2-phenylsulfanylacetyl)amino]propyl]-1H-pyrrole-3-carboxamide
PubChem CID14306908
Molecular FormulaC20H29N3O2S
Molecular Weight375.54 g/mol
Exact Mass375.20
IUPAC Name2,2,5,5-tetramethyl-N-[3-[(2-phenylsulfanylacetyl)amino]propyl]-1H-pyrrole-3-carboxamide
SMILESCC1(C)C=C(C(=O)NCCCNC(=O)CSc2ccccc2)C(C)(C)N1
InChIInChI=1S/C20H29N3O2S/c1-19(2)13-16(20(3,4)23-19)18(25)22-12-8-11-21-17(24)14-26-15-9-6-5-7-10-15/h5-7,9-10,13,23H,8,11-12,14H2,1-4H3,(H,21,24)(H,22,25)
InChIKeySHEOQKBZJAVNKY-UHFFFAOYSA-N
XLogP2.49
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2,5,5-tetramethyl-N-[3-[(2-phenylsulfanylacetyl)amino]propyl]-1H-pyrrole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,5,5-tetramethyl-N-[3-[(2-phenylsulfanylacetyl)amino]propyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 2,2,5,5-tetramethyl-N-[3-[(2-phenylsulfanylacetyl)amino]propyl]-1H-pyrrole-3-carboxamide (CID 14306908) is 2,2,5,5-tetramethyl-N-[3-[(2-phenylsulfanylacetyl)amino]propyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 2,2,5,5-tetramethyl-N-[3-[(2-phenylsulfanylacetyl)amino]propyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 2,2,5,5-tetramethyl-N-[3-[(2-phenylsulfanylacetyl)amino]propyl]-1H-pyrrole-3-carboxamide is CC1(C)C=C(C(=O)NCCCNC(=O)CSc2ccccc2)C(C)(C)N1.
What is the InChIKey of 2,2,5,5-tetramethyl-N-[3-[(2-phenylsulfanylacetyl)amino]propyl]-1H-pyrrole-3-carboxamide?
The InChIKey is SHEOQKBZJAVNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2S/c1-19(2)13-16(20(3,4)23-19)18(25)22-12-8-11-21-17(24)14-26-15-9-6-5-7-10-15/h5-7,9-10,13,23H,8,11-12,14H2,1-4H3,(H,21,24)(H,22,25).
What are the key properties of 2,2,5,5-tetramethyl-N-[3-[(2-phenylsulfanylacetyl)amino]propyl]-1H-pyrrole-3-carboxamide?
2,2,5,5-tetramethyl-N-[3-[(2-phenylsulfanylacetyl)amino]propyl]-1H-pyrrole-3-carboxamide has a molecular weight of 375.54 g/mol, XLogP of 2.49, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5,5-tetramethyl-N-[3-[(2-phenylsulfanylacetyl)amino]propyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 14306908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).