N-[2-(cyclohexylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-thiophen-2-yltetrazol-2-yl)acetamide

C23H26N6O4S — CID 648368

IUPACN-[2-(cyclohexylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-thiophen-2-yltetrazol-2-yl)acetamide
SMILESO=C(CN(C(=O)Cn1nnc(-c2cccs2)n1)c1ccc2c(c1)OCCO2)NC1CCCCC1
InChIInChI=1S/C23H26N6O4S/c30-21(24-16-5-2-1-3-6-16)14-28(17-8-9-18-19(13-17)33-11-10-32-18)22(31)15-29-26-23(25-27-29)20-7-4-12-34-20/h4,7-9,12-13,16H,1-3,5-6,10-11,14-15H2,(H,24,30)
InChIKeySSDYDCVCRSHOOH-UHFFFAOYSA-N
MW482.57 g/mol
LogP2.65
Rot. Bonds7

About N-[2-(cyclohexylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-thiophen-2-yltetrazol-2-yl)acetamide

N-[2-(cyclohexylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-thiophen-2-yltetrazol-2-yl)acetamide (PubChem CID 648368) has the molecular formula C23H26N6O4S and a molecular weight of 482.57 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-thiophen-2-yltetrazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-thiophen-2-yltetrazol-2-yl)acetamide
PubChem CID648368
Molecular FormulaC23H26N6O4S
Molecular Weight482.57 g/mol
Exact Mass482.17
IUPAC NameN-[2-(cyclohexylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-thiophen-2-yltetrazol-2-yl)acetamide
SMILESO=C(CN(C(=O)Cn1nnc(-c2cccs2)n1)c1ccc2c(c1)OCCO2)NC1CCCCC1
InChIInChI=1S/C23H26N6O4S/c30-21(24-16-5-2-1-3-6-16)14-28(17-8-9-18-19(13-17)33-11-10-32-18)22(31)15-29-26-23(25-27-29)20-7-4-12-34-20/h4,7-9,12-13,16H,1-3,5-6,10-11,14-15H2,(H,24,30)
InChIKeySSDYDCVCRSHOOH-UHFFFAOYSA-N
XLogP2.65
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-thiophen-2-yltetrazol-2-yl)acetamide?
The IUPAC name of N-[2-(cyclohexylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-thiophen-2-yltetrazol-2-yl)acetamide (CID 648368) is N-[2-(cyclohexylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-thiophen-2-yltetrazol-2-yl)acetamide.
What is the SMILES notation for N-[2-(cyclohexylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-thiophen-2-yltetrazol-2-yl)acetamide?
The canonical SMILES for N-[2-(cyclohexylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-thiophen-2-yltetrazol-2-yl)acetamide is O=C(CN(C(=O)Cn1nnc(-c2cccs2)n1)c1ccc2c(c1)OCCO2)NC1CCCCC1.
What is the InChIKey of N-[2-(cyclohexylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-thiophen-2-yltetrazol-2-yl)acetamide?
The InChIKey is SSDYDCVCRSHOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4S/c30-21(24-16-5-2-1-3-6-16)14-28(17-8-9-18-19(13-17)33-11-10-32-18)22(31)15-29-26-23(25-27-29)20-7-4-12-34-20/h4,7-9,12-13,16H,1-3,5-6,10-11,14-15H2,(H,24,30).
What are the key properties of N-[2-(cyclohexylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-thiophen-2-yltetrazol-2-yl)acetamide?
N-[2-(cyclohexylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-thiophen-2-yltetrazol-2-yl)acetamide has a molecular weight of 482.57 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-thiophen-2-yltetrazol-2-yl)acetamide is sourced from PubChem (CID 648368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).