N-benzyl-2-[(2-chloroacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide

C21H25ClN2O3S — CID 7351254

IUPACN-benzyl-2-[(2-chloroacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CN(C[C@@H]1CCCO1)C(=O)CCl)N(Cc1ccccc1)Cc1cccs1
InChIInChI=1S/C21H25ClN2O3S/c22-12-20(25)24(14-18-8-4-10-27-18)16-21(26)23(15-19-9-5-11-28-19)13-17-6-2-1-3-7-17/h1-3,5-7,9,11,18H,4,8,10,12-16H2/t18-/m0/s1
InChIKeyOLKMJHOXLMIPSS-SFHVURJKSA-N
MW420.96 g/mol
LogP3.52
Rot. Bonds9

About N-benzyl-2-[(2-chloroacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide

N-benzyl-2-[(2-chloroacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 7351254) has the molecular formula C21H25ClN2O3S and a molecular weight of 420.96 g/mol. Its IUPAC name is N-benzyl-2-[(2-chloroacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(2-chloroacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID7351254
Molecular FormulaC21H25ClN2O3S
Molecular Weight420.96 g/mol
Exact Mass420.13
IUPAC NameN-benzyl-2-[(2-chloroacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CN(C[C@@H]1CCCO1)C(=O)CCl)N(Cc1ccccc1)Cc1cccs1
InChIInChI=1S/C21H25ClN2O3S/c22-12-20(25)24(14-18-8-4-10-27-18)16-21(26)23(15-19-9-5-11-28-19)13-17-6-2-1-3-7-17/h1-3,5-7,9,11,18H,4,8,10,12-16H2/t18-/m0/s1
InChIKeyOLKMJHOXLMIPSS-SFHVURJKSA-N
XLogP3.52
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.96
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopropanecarboxamide
CID 1059704
N-benzyl-2-[dimethylcarbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 7217168
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4107830
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-chloro-N-(oxolan-2-ylmethyl)benzamide
CID 4274481
N-benzyl-2-[ethylcarbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 7225834
N-benzyl-2-[ethylcarbamoyl(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 5164819
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 3945157
N-benzyl-2-[(3,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3621625
(2R)-N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-ethyl-N-[[(2R)-oxolan-2-yl]methyl]hexanamide
CID 93114165
N-(oxolan-2-ylmethyl)-3-[(2-phenylacetyl)amino]-N-(thiophen-2-ylmethyl)propanamide
CID 134012194
2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3974835
N-benzyl-2-[(4-ethoxyphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3544407

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2-chloroacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of N-benzyl-2-[(2-chloroacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide (CID 7351254) is N-benzyl-2-[(2-chloroacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for N-benzyl-2-[(2-chloroacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for N-benzyl-2-[(2-chloroacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide is O=C(CN(C[C@@H]1CCCO1)C(=O)CCl)N(Cc1ccccc1)Cc1cccs1.
What is the InChIKey of N-benzyl-2-[(2-chloroacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is OLKMJHOXLMIPSS-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25ClN2O3S/c22-12-20(25)24(14-18-8-4-10-27-18)16-21(26)23(15-19-9-5-11-28-19)13-17-6-2-1-3-7-17/h1-3,5-7,9,11,18H,4,8,10,12-16H2/t18-/m0/s1.
What are the key properties of N-benzyl-2-[(2-chloroacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide?
N-benzyl-2-[(2-chloroacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 420.96 g/mol, XLogP of 3.52, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2-chloroacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 7351254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).