N-(butylcarbamoyl)-2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide

C17H27N3O3S — CID 8926262

IUPACN-(butylcarbamoyl)-2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
SMILESCCCCNC(=O)NC(=O)CN(Cc1cccs1)C[C@H]1CCCO1
InChIInChI=1S/C17H27N3O3S/c1-2-3-8-18-17(22)19-16(21)13-20(11-14-6-4-9-23-14)12-15-7-5-10-24-15/h5,7,10,14H,2-4,6,8-9,11-13H2,1H3,(H2,18,19,21,22)/t14-/m1/s1
InChIKeyZMSDXIMDRKVRDY-CQSZACIVSA-N
MW353.49 g/mol
LogP2.36
Rot. Bonds9

About N-(butylcarbamoyl)-2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide

N-(butylcarbamoyl)-2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide (PubChem CID 8926262) has the molecular formula C17H27N3O3S and a molecular weight of 353.49 g/mol. Its IUPAC name is N-(butylcarbamoyl)-2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide.

Molecular Properties

Compound NameN-(butylcarbamoyl)-2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
PubChem CID8926262
Molecular FormulaC17H27N3O3S
Molecular Weight353.49 g/mol
Exact Mass353.18
IUPAC NameN-(butylcarbamoyl)-2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
SMILESCCCCNC(=O)NC(=O)CN(Cc1cccs1)C[C@H]1CCCO1
InChIInChI=1S/C17H27N3O3S/c1-2-3-8-18-17(22)19-16(21)13-20(11-14-6-4-9-23-14)12-15-7-5-10-24-15/h5,7,10,14H,2-4,6,8-9,11-13H2,1H3,(H2,18,19,21,22)/t14-/m1/s1
InChIKeyZMSDXIMDRKVRDY-CQSZACIVSA-N
XLogP2.36
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(butylcarbamoyl)-2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide?
The IUPAC name of N-(butylcarbamoyl)-2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide (CID 8926262) is N-(butylcarbamoyl)-2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide.
What is the SMILES notation for N-(butylcarbamoyl)-2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide?
The canonical SMILES for N-(butylcarbamoyl)-2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide is CCCCNC(=O)NC(=O)CN(Cc1cccs1)C[C@H]1CCCO1.
What is the InChIKey of N-(butylcarbamoyl)-2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide?
The InChIKey is ZMSDXIMDRKVRDY-CQSZACIVSA-N. The full InChI is InChI=1S/C17H27N3O3S/c1-2-3-8-18-17(22)19-16(21)13-20(11-14-6-4-9-23-14)12-15-7-5-10-24-15/h5,7,10,14H,2-4,6,8-9,11-13H2,1H3,(H2,18,19,21,22)/t14-/m1/s1.
What are the key properties of N-(butylcarbamoyl)-2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide?
N-(butylcarbamoyl)-2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide has a molecular weight of 353.49 g/mol, XLogP of 2.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(butylcarbamoyl)-2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide is sourced from PubChem (CID 8926262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).