5-(2,5-dichlorophenyl)-N-[(3-methylthiophen-2-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide

C22H21Cl2NO3S — CID 35572877

IUPAC5-(2,5-dichlorophenyl)-N-[(3-methylthiophen-2-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide
SMILESCc1ccsc1CN(C[C@@H]1CCCO1)C(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIInChI=1S/C22H21Cl2NO3S/c1-14-8-10-29-21(14)13-25(12-16-3-2-9-27-16)22(26)20-7-6-19(28-20)17-11-15(23)4-5-18(17)24/h4-8,10-11,16H,2-3,9,12-13H2,1H3/t16-/m0/s1
InChIKeyCWUGYHXBMKOINH-INIZCTEOSA-N
MW450.39 g/mol
LogP6.44
Rot. Bonds6

About 5-(2,5-dichlorophenyl)-N-[(3-methylthiophen-2-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide

5-(2,5-dichlorophenyl)-N-[(3-methylthiophen-2-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide (PubChem CID 35572877) has the molecular formula C22H21Cl2NO3S and a molecular weight of 450.39 g/mol. Its IUPAC name is 5-(2,5-dichlorophenyl)-N-[(3-methylthiophen-2-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(2,5-dichlorophenyl)-N-[(3-methylthiophen-2-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide
PubChem CID35572877
Molecular FormulaC22H21Cl2NO3S
Molecular Weight450.39 g/mol
Exact Mass449.06
IUPAC Name5-(2,5-dichlorophenyl)-N-[(3-methylthiophen-2-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide
SMILESCc1ccsc1CN(C[C@@H]1CCCO1)C(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIInChI=1S/C22H21Cl2NO3S/c1-14-8-10-29-21(14)13-25(12-16-3-2-9-27-16)22(26)20-7-6-19(28-20)17-11-15(23)4-5-18(17)24/h4-8,10-11,16H,2-3,9,12-13H2,1H3/t16-/m0/s1
InChIKeyCWUGYHXBMKOINH-INIZCTEOSA-N
XLogP6.44
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.39
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-methyl-N-[(3-methylthiophen-2-yl)methyl]-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]chromene-2-carboxamide
CID 35344277
4-bromo-N-[(3-methylthiophen-2-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 40850953
2,4-dichloro-N-[(4-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 19118825
2-[(3,4-dichlorophenyl)carbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 1031249
N-benzyl-2-[(3-chloro-4-methylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3498527
2-chloro-N-[(4-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 19118818
N-[(4-chlorophenyl)methyl]-6,7-dimethyl-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]chromene-2-carboxamide
CID 40871229
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-N-(oxolan-2-ylmethyl)propanamide
CID 4579557
N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93114632
N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)cyclopentanecarboxamide
CID 4032304
N-benzyl-2-[ethylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3540842
N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)benzamide
CID 5172548

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dichlorophenyl)-N-[(3-methylthiophen-2-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide?
The IUPAC name of 5-(2,5-dichlorophenyl)-N-[(3-methylthiophen-2-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide (CID 35572877) is 5-(2,5-dichlorophenyl)-N-[(3-methylthiophen-2-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for 5-(2,5-dichlorophenyl)-N-[(3-methylthiophen-2-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide?
The canonical SMILES for 5-(2,5-dichlorophenyl)-N-[(3-methylthiophen-2-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide is Cc1ccsc1CN(C[C@@H]1CCCO1)C(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1.
What is the InChIKey of 5-(2,5-dichlorophenyl)-N-[(3-methylthiophen-2-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide?
The InChIKey is CWUGYHXBMKOINH-INIZCTEOSA-N. The full InChI is InChI=1S/C22H21Cl2NO3S/c1-14-8-10-29-21(14)13-25(12-16-3-2-9-27-16)22(26)20-7-6-19(28-20)17-11-15(23)4-5-18(17)24/h4-8,10-11,16H,2-3,9,12-13H2,1H3/t16-/m0/s1.
What are the key properties of 5-(2,5-dichlorophenyl)-N-[(3-methylthiophen-2-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide?
5-(2,5-dichlorophenyl)-N-[(3-methylthiophen-2-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide has a molecular weight of 450.39 g/mol, XLogP of 6.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dichlorophenyl)-N-[(3-methylthiophen-2-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 35572877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).