N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-methylbutylamino)-2-oxoethyl]-2-(5-thiophen-2-yltetrazol-2-yl)acetamide

C22H26N6O4S — CID 650873

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-methylbutylamino)-2-oxoethyl]-2-(5-thiophen-2-yltetrazol-2-yl)acetamide
SMILESCC(C)CCNC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc(-c2cccs2)n1
InChIInChI=1S/C22H26N6O4S/c1-15(2)7-8-23-20(29)12-27(11-16-5-6-17-18(10-16)32-14-31-17)21(30)13-28-25-22(24-26-28)19-4-3-9-33-19/h3-6,9-10,15H,7-8,11-14H2,1-2H3,(H,23,29)
InChIKeyCZMWCORXKCJLBZ-UHFFFAOYSA-N
MW470.56 g/mol
LogP2.32
Rot. Bonds10

About N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-methylbutylamino)-2-oxoethyl]-2-(5-thiophen-2-yltetrazol-2-yl)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-methylbutylamino)-2-oxoethyl]-2-(5-thiophen-2-yltetrazol-2-yl)acetamide (PubChem CID 650873) has the molecular formula C22H26N6O4S and a molecular weight of 470.56 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-methylbutylamino)-2-oxoethyl]-2-(5-thiophen-2-yltetrazol-2-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-methylbutylamino)-2-oxoethyl]-2-(5-thiophen-2-yltetrazol-2-yl)acetamide
PubChem CID650873
Molecular FormulaC22H26N6O4S
Molecular Weight470.56 g/mol
Exact Mass470.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-methylbutylamino)-2-oxoethyl]-2-(5-thiophen-2-yltetrazol-2-yl)acetamide
SMILESCC(C)CCNC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc(-c2cccs2)n1
InChIInChI=1S/C22H26N6O4S/c1-15(2)7-8-23-20(29)12-27(11-16-5-6-17-18(10-16)32-14-31-17)21(30)13-28-25-22(24-26-28)19-4-3-9-33-19/h3-6,9-10,15H,7-8,11-14H2,1-2H3,(H,23,29)
InChIKeyCZMWCORXKCJLBZ-UHFFFAOYSA-N
XLogP2.32
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]-N-cyclohexyl-N-[2-(cyclopentylamino)-2-oxoethyl]acetamide
CID 53347981
N-Benzo[1,3]dioxol-5-ylmethyl-2-(5-phenyl-tetrazol-2-yl)-acetamide
CID 648011
N-Cyclopentyl-2-({2-[5-(3,4-dimethoxy-phenyl)-tetrazol-2-yl]-acetyl}-thiophen-2-ylmethyl-amino)-propionamide
CID 649747
2-[5-(3,4-Dimethoxy-phenyl)-tetrazol-2-yl]-N-[(3-methyl-butylcarbamoyl)-methyl]-N-thiophen-2-ylmethyl-acetamide
CID 653914
N-Cyclopentylcarbamoylmethyl-N-(3-methoxy-benzyl)-2-(5-thiophen-2-yl-tetrazol-2-yl)-acetamide
CID 1143452
N-(1,3-benzodioxol-5-ylmethyl)-2-{[4-ethyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 1300204
N-Benzo[1,3]dioxol-5-ylmethyl-2-[5-(4-ethoxy-phenyl)-tetrazol-2-yl]-acetamide
CID 1373934
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2548696
2-({2-[5-(3,4-Dimethoxy-phenyl)-tetrazol-2-yl]-acetyl}-thiophen-2-ylmethyl-amino)-N-(3-methyl-butyl)-propionamide
CID 3179384
N-Cyclopentyl-2-({2-[5-(3,4-dimethoxy-phenyl)-tetrazol-2-yl]-acetyl}-thiophen-2-ylmethyl-amino)-butyramide
CID 3179913
2-{Benzo[1,3]dioxol-5-ylmethyl-[2-(5-thiophen-2-yl-tetrazol-2-yl)-acetyl]-amino}-N-benzyl-2-(4-fluoro-phenyl)-acetamide
CID 3190198
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 5156301

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-methylbutylamino)-2-oxoethyl]-2-(5-thiophen-2-yltetrazol-2-yl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-methylbutylamino)-2-oxoethyl]-2-(5-thiophen-2-yltetrazol-2-yl)acetamide (CID 650873) is N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-methylbutylamino)-2-oxoethyl]-2-(5-thiophen-2-yltetrazol-2-yl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-methylbutylamino)-2-oxoethyl]-2-(5-thiophen-2-yltetrazol-2-yl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-methylbutylamino)-2-oxoethyl]-2-(5-thiophen-2-yltetrazol-2-yl)acetamide is CC(C)CCNC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)Cn1nnc(-c2cccs2)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-methylbutylamino)-2-oxoethyl]-2-(5-thiophen-2-yltetrazol-2-yl)acetamide?
The InChIKey is CZMWCORXKCJLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O4S/c1-15(2)7-8-23-20(29)12-27(11-16-5-6-17-18(10-16)32-14-31-17)21(30)13-28-25-22(24-26-28)19-4-3-9-33-19/h3-6,9-10,15H,7-8,11-14H2,1-2H3,(H,23,29).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-methylbutylamino)-2-oxoethyl]-2-(5-thiophen-2-yltetrazol-2-yl)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-methylbutylamino)-2-oxoethyl]-2-(5-thiophen-2-yltetrazol-2-yl)acetamide has a molecular weight of 470.56 g/mol, XLogP of 2.32, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-methylbutylamino)-2-oxoethyl]-2-(5-thiophen-2-yltetrazol-2-yl)acetamide is sourced from PubChem (CID 650873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).