N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)cyclopentanecarboxamide

C27H34N2O5S — CID 4032304

IUPACN-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)cyclopentanecarboxamide
SMILESCc1ccsc1CN(Cc1ccc2c(c1)OCO2)C(=O)CN(CC1CCCO1)C(=O)C1CCCC1
InChIInChI=1S/C27H34N2O5S/c1-19-10-12-35-25(19)16-28(14-20-8-9-23-24(13-20)34-18-33-23)26(30)17-29(15-22-7-4-11-32-22)27(31)21-5-2-3-6-21/h8-10,12-13,21-22H,2-7,11,14-18H2,1H3
InChIKeyHIQOUPFAOQLKLA-UHFFFAOYSA-N
MW498.65 g/mol
LogP4.51
Rot. Bonds9

About N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)cyclopentanecarboxamide

N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)cyclopentanecarboxamide (PubChem CID 4032304) has the molecular formula C27H34N2O5S and a molecular weight of 498.65 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)cyclopentanecarboxamide
PubChem CID4032304
Molecular FormulaC27H34N2O5S
Molecular Weight498.65 g/mol
Exact Mass498.22
IUPAC NameN-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)cyclopentanecarboxamide
SMILESCc1ccsc1CN(Cc1ccc2c(c1)OCO2)C(=O)CN(CC1CCCO1)C(=O)C1CCCC1
InChIInChI=1S/C27H34N2O5S/c1-19-10-12-35-25(19)16-28(14-20-8-9-23-24(13-20)34-18-33-23)26(30)17-29(15-22-7-4-11-32-22)27(31)21-5-2-3-6-21/h8-10,12-13,21-22H,2-7,11,14-18H2,1H3
InChIKeyHIQOUPFAOQLKLA-UHFFFAOYSA-N
XLogP4.51
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclopentanecarboxamide
CID 5039018
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-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(cyclopropylmethyl)-4-methylbenzamide
CID 3341108
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4107830
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-cyclopentyl-N-(oxolan-2-ylmethyl)propanamide
CID 3892822
ethyl 4-[[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-4-oxobutanoate
CID 4110056
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-N-(oxolan-2-ylmethyl)propanamide
CID 4579557
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methylphenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 1028798
N-(1,3-benzodioxol-5-ylmethyl)-2-[dimethylcarbamoyl(oxolan-2-ylmethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 4197515
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 5047539

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-(oxolan-2-ylmethyl)cyclopentanecarboxamide?
The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)cyclopentanecarboxamide (CID 4032304) is N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)cyclopentanecarboxamide.
What is the SMILES notation for N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)cyclopentanecarboxamide?
The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)cyclopentanecarboxamide is Cc1ccsc1CN(Cc1ccc2c(c1)OCO2)C(=O)CN(CC1CCCO1)C(=O)C1CCCC1.
What is the InChIKey of N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)cyclopentanecarboxamide?
The InChIKey is HIQOUPFAOQLKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O5S/c1-19-10-12-35-25(19)16-28(14-20-8-9-23-24(13-20)34-18-33-23)26(30)17-29(15-22-7-4-11-32-22)27(31)21-5-2-3-6-21/h8-10,12-13,21-22H,2-7,11,14-18H2,1H3.
What are the key properties of N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)cyclopentanecarboxamide?
N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)cyclopentanecarboxamide has a molecular weight of 498.65 g/mol, XLogP of 4.51, 9 rotatable bonds, 0 hydrogen bond donors, and 6 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-(oxolan-2-ylmethyl)cyclopentanecarboxamide is sourced from PubChem (CID 4032304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).