4-bromo-N-[(3-methylthiophen-2-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide

C18H20BrNO2S — CID 40850953

IUPAC4-bromo-N-[(3-methylthiophen-2-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESCc1ccsc1CN(C[C@@H]1CCCO1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H20BrNO2S/c1-13-8-10-23-17(13)12-20(11-16-3-2-9-22-16)18(21)14-4-6-15(19)7-5-14/h4-8,10,16H,2-3,9,11-12H2,1H3/t16-/m0/s1
InChIKeyIVPAMXDEJGYQTB-INIZCTEOSA-N
MW394.33 g/mol
LogP4.64
Rot. Bonds5

About 4-bromo-N-[(3-methylthiophen-2-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide

4-bromo-N-[(3-methylthiophen-2-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (PubChem CID 40850953) has the molecular formula C18H20BrNO2S and a molecular weight of 394.33 g/mol. Its IUPAC name is 4-bromo-N-[(3-methylthiophen-2-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(3-methylthiophen-2-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
PubChem CID40850953
Molecular FormulaC18H20BrNO2S
Molecular Weight394.33 g/mol
Exact Mass393.04
IUPAC Name4-bromo-N-[(3-methylthiophen-2-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESCc1ccsc1CN(C[C@@H]1CCCO1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H20BrNO2S/c1-13-8-10-23-17(13)12-20(11-16-3-2-9-22-16)18(21)14-4-6-15(19)7-5-14/h4-8,10,16H,2-3,9,11-12H2,1H3/t16-/m0/s1
InChIKeyIVPAMXDEJGYQTB-INIZCTEOSA-N
XLogP4.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.33
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-bromo-N-(oxolan-2-ylmethyl)benzamide
CID 42777658
N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)benzamide
CID 5172548
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-N-(oxolan-2-ylmethyl)propanamide
CID 4579557
6-methyl-N-[(3-methylthiophen-2-yl)methyl]-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]chromene-2-carboxamide
CID 35344277
N-benzyl-2-[ethylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3540842
4-bromo-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 60651279
5-(2,5-dichlorophenyl)-N-[(3-methylthiophen-2-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 35572877
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-cyclopentyl-N-(oxolan-2-ylmethyl)propanamide
CID 3892822
N-benzyl-2-[butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 5034344
N-benzyl-2-[methylsulfonyl(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 5038630
4-bromo-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 25414652
N-(oxolan-2-ylmethyl)-4-propan-2-yl-N-(thiophen-2-ylmethyl)benzamide
CID 55438197

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3-methylthiophen-2-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of 4-bromo-N-[(3-methylthiophen-2-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (CID 40850953) is 4-bromo-N-[(3-methylthiophen-2-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 4-bromo-N-[(3-methylthiophen-2-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 4-bromo-N-[(3-methylthiophen-2-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is Cc1ccsc1CN(C[C@@H]1CCCO1)C(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(3-methylthiophen-2-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The InChIKey is IVPAMXDEJGYQTB-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20BrNO2S/c1-13-8-10-23-17(13)12-20(11-16-3-2-9-22-16)18(21)14-4-6-15(19)7-5-14/h4-8,10,16H,2-3,9,11-12H2,1H3/t16-/m0/s1.
What are the key properties of 4-bromo-N-[(3-methylthiophen-2-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
4-bromo-N-[(3-methylthiophen-2-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide has a molecular weight of 394.33 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3-methylthiophen-2-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 40850953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).