N-benzyl-2-[ethylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C23H31N3O3S — CID 3540842

IUPACN-benzyl-2-[ethylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCCNC(=O)N(CC(=O)N(Cc1ccccc1)Cc1sccc1C)CC1CCCO1
InChIInChI=1S/C23H31N3O3S/c1-3-24-23(28)26(15-20-10-7-12-29-20)17-22(27)25(14-19-8-5-4-6-9-19)16-21-18(2)11-13-30-21/h4-6,8-9,11,13,20H,3,7,10,12,14-17H2,1-2H3,(H,24,28)
InChIKeyQPKVAVLWIDHAPO-UHFFFAOYSA-N
MW429.59 g/mol
LogP3.80
Rot. Bonds9

About N-benzyl-2-[ethylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide

N-benzyl-2-[ethylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 3540842) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is N-benzyl-2-[ethylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[ethylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
PubChem CID3540842
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC NameN-benzyl-2-[ethylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCCNC(=O)N(CC(=O)N(Cc1ccccc1)Cc1sccc1C)CC1CCCO1
InChIInChI=1S/C23H31N3O3S/c1-3-24-23(28)26(15-20-10-7-12-29-20)17-22(27)25(14-19-8-5-4-6-9-19)16-21-18(2)11-13-30-21/h4-6,8-9,11,13,20H,3,7,10,12,14-17H2,1-2H3,(H,24,28)
InChIKeyQPKVAVLWIDHAPO-UHFFFAOYSA-N
XLogP3.80
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-[butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 5034344
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-benzyl-2-[(2-ethylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3507681
N-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3498164
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-N-(oxolan-2-ylmethyl)propanamide
CID 4579557
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-bromo-N-(oxolan-2-ylmethyl)benzamide
CID 42777658
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-cyclopentyl-N-(oxolan-2-ylmethyl)propanamide
CID 3892822
N-benzyl-2-[(4-cyanophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3507684
N-benzyl-2-[(3-chloro-4-methylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3498527
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-phenylprop-2-enamide
CID 3980575
N-benzyl-2-[methylsulfonyl(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 5038630

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[ethylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of N-benzyl-2-[ethylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 3540842) is N-benzyl-2-[ethylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for N-benzyl-2-[ethylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for N-benzyl-2-[ethylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is CCNC(=O)N(CC(=O)N(Cc1ccccc1)Cc1sccc1C)CC1CCCO1.
What is the InChIKey of N-benzyl-2-[ethylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is QPKVAVLWIDHAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-3-24-23(28)26(15-20-10-7-12-29-20)17-22(27)25(14-19-8-5-4-6-9-19)16-21-18(2)11-13-30-21/h4-6,8-9,11,13,20H,3,7,10,12,14-17H2,1-2H3,(H,24,28).
What are the key properties of N-benzyl-2-[ethylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
N-benzyl-2-[ethylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 429.59 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[ethylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 3540842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).