2,2,5,5-tetramethyl-N-[4-(thiophen-2-ylmethylamino)butyl]-1H-pyrrole-3-carboxamide

C18H29N3OS — CID 24845296

IUPAC2,2,5,5-tetramethyl-N-[4-(thiophen-2-ylmethylamino)butyl]-1H-pyrrole-3-carboxamide
SMILESCC1(C)C=C(C(=O)NCCCCNCc2cccs2)C(C)(C)N1
InChIInChI=1S/C18H29N3OS/c1-17(2)12-15(18(3,4)21-17)16(22)20-10-6-5-9-19-13-14-8-7-11-23-14/h7-8,11-12,19,21H,5-6,9-10,13H2,1-4H3,(H,20,22)
InChIKeyWMAUIHUMGNUCEJ-UHFFFAOYSA-N
MW335.52 g/mol
LogP2.82
Rot. Bonds8

About 2,2,5,5-tetramethyl-N-[4-(thiophen-2-ylmethylamino)butyl]-1H-pyrrole-3-carboxamide

2,2,5,5-tetramethyl-N-[4-(thiophen-2-ylmethylamino)butyl]-1H-pyrrole-3-carboxamide (PubChem CID 24845296) has the molecular formula C18H29N3OS and a molecular weight of 335.52 g/mol. Its IUPAC name is 2,2,5,5-tetramethyl-N-[4-(thiophen-2-ylmethylamino)butyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name2,2,5,5-tetramethyl-N-[4-(thiophen-2-ylmethylamino)butyl]-1H-pyrrole-3-carboxamide
PubChem CID24845296
Molecular FormulaC18H29N3OS
Molecular Weight335.52 g/mol
Exact Mass335.20
IUPAC Name2,2,5,5-tetramethyl-N-[4-(thiophen-2-ylmethylamino)butyl]-1H-pyrrole-3-carboxamide
SMILESCC1(C)C=C(C(=O)NCCCCNCc2cccs2)C(C)(C)N1
InChIInChI=1S/C18H29N3OS/c1-17(2)12-15(18(3,4)21-17)16(22)20-10-6-5-9-19-13-14-8-7-11-23-14/h7-8,11-12,19,21H,5-6,9-10,13H2,1-4H3,(H,20,22)
InChIKeyWMAUIHUMGNUCEJ-UHFFFAOYSA-N
XLogP2.82
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.52
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2,5,5-tetramethyl-N-[3-(thiophene-2-carbonylamino)propyl]-1H-pyrrole-3-carboxamide;hydrochloride
CID 14306891
2,2,5,5-tetramethyl-N-[2-methyl-2-(thiophen-2-ylmethylamino)propyl]-1H-pyrrole-3-carboxamide
CID 24845268
N-methyl-N'-(thiophen-2-ylmethyl)propane-1,3-diamine
CID 4719998
2-fluoro-N-[2-(thiophen-2-ylmethylamino)ethyl]benzamide
CID 3156882
3-ethylsulfonyl-N-(thiophen-2-ylmethyl)propan-1-amine
CID 65092881
N'-propan-2-yl-N-(thiophen-2-ylmethyl)butane-1,4-diamine
CID 61151397
2-(thiophen-2-ylmethylamino)ethyl carbamate
CID 83211121
tert-butyl N-[2-(thiophen-2-ylmethylamino)ethyl]carbamate
CID 71214616
2-[3-(thiophen-2-ylmethylamino)propylamino]ethanol;dihydrochloride
CID 17213960
N-[2-(thiophen-2-ylmethylamino)ethyl]cyclopropanecarboxamide
CID 75525535
2-[(R)-methylsulfinyl]-N-(thiophen-2-ylmethyl)ethanamine
CID 97064689
N,N'-bis(thiophen-2-ylmethyl)oxamide
CID 6421749

Frequently Asked Questions

What is the IUPAC name of 2,2,5,5-tetramethyl-N-[4-(thiophen-2-ylmethylamino)butyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 2,2,5,5-tetramethyl-N-[4-(thiophen-2-ylmethylamino)butyl]-1H-pyrrole-3-carboxamide (CID 24845296) is 2,2,5,5-tetramethyl-N-[4-(thiophen-2-ylmethylamino)butyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 2,2,5,5-tetramethyl-N-[4-(thiophen-2-ylmethylamino)butyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 2,2,5,5-tetramethyl-N-[4-(thiophen-2-ylmethylamino)butyl]-1H-pyrrole-3-carboxamide is CC1(C)C=C(C(=O)NCCCCNCc2cccs2)C(C)(C)N1.
What is the InChIKey of 2,2,5,5-tetramethyl-N-[4-(thiophen-2-ylmethylamino)butyl]-1H-pyrrole-3-carboxamide?
The InChIKey is WMAUIHUMGNUCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3OS/c1-17(2)12-15(18(3,4)21-17)16(22)20-10-6-5-9-19-13-14-8-7-11-23-14/h7-8,11-12,19,21H,5-6,9-10,13H2,1-4H3,(H,20,22).
What are the key properties of 2,2,5,5-tetramethyl-N-[4-(thiophen-2-ylmethylamino)butyl]-1H-pyrrole-3-carboxamide?
2,2,5,5-tetramethyl-N-[4-(thiophen-2-ylmethylamino)butyl]-1H-pyrrole-3-carboxamide has a molecular weight of 335.52 g/mol, XLogP of 2.82, 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-[4-(thiophen-2-ylmethylamino)butyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 24845296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).