N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(cyclopropylmethyl)-4-methylbenzamide

C28H30N2O4S — CID 3341108

IUPACN-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(cyclopropylmethyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CC(=O)N(Cc2ccc3c(c2)OCO3)Cc2sccc2C)CC2CC2)cc1
InChIInChI=1S/C28H30N2O4S/c1-19-3-8-23(9-4-19)28(32)30(14-21-5-6-21)17-27(31)29(16-26-20(2)11-12-35-26)15-22-7-10-24-25(13-22)34-18-33-24/h3-4,7-13,21H,5-6,14-18H2,1-2H3
InChIKeyYRMHFSRAQRBQIG-UHFFFAOYSA-N
MW490.63 g/mol
LogP5.17
Rot. Bonds9

About N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(cyclopropylmethyl)-4-methylbenzamide

N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(cyclopropylmethyl)-4-methylbenzamide (PubChem CID 3341108) has the molecular formula C28H30N2O4S and a molecular weight of 490.63 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(cyclopropylmethyl)-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(cyclopropylmethyl)-4-methylbenzamide
PubChem CID3341108
Molecular FormulaC28H30N2O4S
Molecular Weight490.63 g/mol
Exact Mass490.19
IUPAC NameN-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(cyclopropylmethyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CC(=O)N(Cc2ccc3c(c2)OCO3)Cc2sccc2C)CC2CC2)cc1
InChIInChI=1S/C28H30N2O4S/c1-19-3-8-23(9-4-19)28(32)30(14-21-5-6-21)17-27(31)29(16-26-20(2)11-12-35-26)15-22-7-10-24-25(13-22)34-18-33-24/h3-4,7-13,21H,5-6,14-18H2,1-2H3
InChIKeyYRMHFSRAQRBQIG-UHFFFAOYSA-N
XLogP5.17
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)carbamoyl-(cyclopropylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4296825
N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)cyclopentanecarboxamide
CID 4032304
N-(1,3-benzodioxol-5-ylmethyl)-2-[ethylcarbamoyl(propyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4041526
N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclohexylcyclopropanecarboxamide
CID 4539835
N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-2-methylbutyl]cyclopropanecarboxamide
CID 92962711
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)carbamoyl-propan-2-ylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3634212
N-(1,3-benzodioxol-5-ylmethyl)-2-[butyl(ethylcarbamoyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3657187
N-(1,3-benzodioxol-5-ylmethyl)-2-[ethylcarbamoyl(propan-2-yl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3483826
2-[benzenesulfonyl(cyclopropyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3311643
N-(1,3-benzodioxol-5-ylmethyl)-2-[ethylcarbamoyl(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3494368
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide
CID 42776366

Frequently Asked Questions

What is the IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(cyclopropylmethyl)-4-methylbenzamide?
The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(cyclopropylmethyl)-4-methylbenzamide (CID 3341108) is N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(cyclopropylmethyl)-4-methylbenzamide.
What is the SMILES notation for N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(cyclopropylmethyl)-4-methylbenzamide?
The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(cyclopropylmethyl)-4-methylbenzamide is Cc1ccc(C(=O)N(CC(=O)N(Cc2ccc3c(c2)OCO3)Cc2sccc2C)CC2CC2)cc1.
What is the InChIKey of N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(cyclopropylmethyl)-4-methylbenzamide?
The InChIKey is YRMHFSRAQRBQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4S/c1-19-3-8-23(9-4-19)28(32)30(14-21-5-6-21)17-27(31)29(16-26-20(2)11-12-35-26)15-22-7-10-24-25(13-22)34-18-33-24/h3-4,7-13,21H,5-6,14-18H2,1-2H3.
What are the key properties of N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(cyclopropylmethyl)-4-methylbenzamide?
N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(cyclopropylmethyl)-4-methylbenzamide has a molecular weight of 490.63 g/mol, XLogP of 5.17, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(cyclopropylmethyl)-4-methylbenzamide is sourced from PubChem (CID 3341108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).