N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-N-(oxolan-2-ylmethyl)propanamide

C23H29ClN2O3S — CID 4579557

IUPACN-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-N-(oxolan-2-ylmethyl)propanamide
SMILESCc1ccsc1CN(Cc1ccccc1)C(=O)CN(CC1CCCO1)C(=O)C(C)Cl
InChIInChI=1S/C23H29ClN2O3S/c1-17-10-12-30-21(17)15-25(13-19-7-4-3-5-8-19)22(27)16-26(23(28)18(2)24)14-20-9-6-11-29-20/h3-5,7-8,10,12,18,20H,6,9,11,13-16H2,1-2H3
InChIKeyCMSNDNCPZOWEDT-UHFFFAOYSA-N
MW449.02 g/mol
LogP4.22
Rot. Bonds9

About N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-N-(oxolan-2-ylmethyl)propanamide

N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 4579557) has the molecular formula C23H29ClN2O3S and a molecular weight of 449.02 g/mol. Its IUPAC name is N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound NameN-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-N-(oxolan-2-ylmethyl)propanamide
PubChem CID4579557
Molecular FormulaC23H29ClN2O3S
Molecular Weight449.02 g/mol
Exact Mass448.16
IUPAC NameN-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-N-(oxolan-2-ylmethyl)propanamide
SMILESCc1ccsc1CN(Cc1ccccc1)C(=O)CN(CC1CCCO1)C(=O)C(C)Cl
InChIInChI=1S/C23H29ClN2O3S/c1-17-10-12-30-21(17)15-25(13-19-7-4-3-5-8-19)22(27)16-26(23(28)18(2)24)14-20-9-6-11-29-20/h3-5,7-8,10,12,18,20H,6,9,11,13-16H2,1-2H3
InChIKeyCMSNDNCPZOWEDT-UHFFFAOYSA-N
XLogP4.22
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.02
LogP ≤ 54.22
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-benzyl-2-[ethylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3540842
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-cyclopentyl-N-(oxolan-2-ylmethyl)propanamide
CID 3892822
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]-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
N-benzyl-2-[butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 5034344
N-benzyl-2-[(2-ethylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3507681
N-benzyl-2-[(3-chloro-4-methylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3498527
N-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3498164
N-benzyl-2-[(4-cyanophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3507684
3-chloro-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(oxolan-2-ylmethyl)propanamide
CID 4672801
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-N-(oxolan-2-ylmethyl)propanamide?
The IUPAC name of N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-N-(oxolan-2-ylmethyl)propanamide (CID 4579557) is N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-N-(oxolan-2-ylmethyl)propanamide is Cc1ccsc1CN(Cc1ccccc1)C(=O)CN(CC1CCCO1)C(=O)C(C)Cl.
What is the InChIKey of N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-N-(oxolan-2-ylmethyl)propanamide?
The InChIKey is CMSNDNCPZOWEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O3S/c1-17-10-12-30-21(17)15-25(13-19-7-4-3-5-8-19)22(27)16-26(23(28)18(2)24)14-20-9-6-11-29-20/h3-5,7-8,10,12,18,20H,6,9,11,13-16H2,1-2H3.
What are the key properties of N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-N-(oxolan-2-ylmethyl)propanamide?
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 449.02 g/mol, XLogP of 4.22, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 4579557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).