N-benzyl-2-[(2,4-dimethoxyphenyl)carbamoyl-propan-2-ylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C27H33N3O4S — CID 4195117

IUPACN-benzyl-2-[(2,4-dimethoxyphenyl)carbamoyl-propan-2-ylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCOc1ccc(NC(=O)N(CC(=O)N(Cc2ccccc2)Cc2sccc2C)C(C)C)c(OC)c1
InChIInChI=1S/C27H33N3O4S/c1-19(2)30(27(32)28-23-12-11-22(33-4)15-24(23)34-5)18-26(31)29(16-21-9-7-6-8-10-21)17-25-20(3)13-14-35-25/h6-15,19H,16-18H2,1-5H3,(H,28,32)
InChIKeyJTEAXGUYUDULKT-UHFFFAOYSA-N
MW495.65 g/mol
LogP5.55
Rot. Bonds10

About N-benzyl-2-[(2,4-dimethoxyphenyl)carbamoyl-propan-2-ylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide

N-benzyl-2-[(2,4-dimethoxyphenyl)carbamoyl-propan-2-ylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 4195117) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is N-benzyl-2-[(2,4-dimethoxyphenyl)carbamoyl-propan-2-ylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(2,4-dimethoxyphenyl)carbamoyl-propan-2-ylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
PubChem CID4195117
Molecular FormulaC27H33N3O4S
Molecular Weight495.65 g/mol
Exact Mass495.22
IUPAC NameN-benzyl-2-[(2,4-dimethoxyphenyl)carbamoyl-propan-2-ylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCOc1ccc(NC(=O)N(CC(=O)N(Cc2ccccc2)Cc2sccc2C)C(C)C)c(OC)c1
InChIInChI=1S/C27H33N3O4S/c1-19(2)30(27(32)28-23-12-11-22(33-4)15-24(23)34-5)18-26(31)29(16-21-9-7-6-8-10-21)17-25-20(3)13-14-35-25/h6-15,19H,16-18H2,1-5H3,(H,28,32)
InChIKeyJTEAXGUYUDULKT-UHFFFAOYSA-N
XLogP5.55
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.65
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-[(2,4-dimethoxyphenyl)carbamoyl-propan-2-ylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4043329
2-[(2,4-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3622324
2-[(2,4-difluorophenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 1031140
2-[(2-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 1031135
N-benzyl-2-[cyclohexylcarbamoyl(propan-2-yl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4571480
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-bromo-N-propan-2-ylbenzamide
CID 1028726
N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-propan-2-ylacetamide
CID 1028536
N-benzyl-2-[butan-2-yl-(4-methoxyphenyl)sulfonylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3509212
N-benzyl-2-[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 4188769
N-benzyl-2-[(3-bromophenyl)carbamoyl-butan-2-ylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 5063835
N-benzyl-2-[cyclohexyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4003923
N-benzyl-2-[butan-2-yl(butylcarbamoyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4219702

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2,4-dimethoxyphenyl)carbamoyl-propan-2-ylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of N-benzyl-2-[(2,4-dimethoxyphenyl)carbamoyl-propan-2-ylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 4195117) is N-benzyl-2-[(2,4-dimethoxyphenyl)carbamoyl-propan-2-ylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for N-benzyl-2-[(2,4-dimethoxyphenyl)carbamoyl-propan-2-ylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for N-benzyl-2-[(2,4-dimethoxyphenyl)carbamoyl-propan-2-ylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is COc1ccc(NC(=O)N(CC(=O)N(Cc2ccccc2)Cc2sccc2C)C(C)C)c(OC)c1.
What is the InChIKey of N-benzyl-2-[(2,4-dimethoxyphenyl)carbamoyl-propan-2-ylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is JTEAXGUYUDULKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4S/c1-19(2)30(27(32)28-23-12-11-22(33-4)15-24(23)34-5)18-26(31)29(16-21-9-7-6-8-10-21)17-25-20(3)13-14-35-25/h6-15,19H,16-18H2,1-5H3,(H,28,32).
What are the key properties of N-benzyl-2-[(2,4-dimethoxyphenyl)carbamoyl-propan-2-ylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
N-benzyl-2-[(2,4-dimethoxyphenyl)carbamoyl-propan-2-ylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 495.65 g/mol, XLogP of 5.55, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2,4-dimethoxyphenyl)carbamoyl-propan-2-ylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 4195117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).