N-[2-[[2-(cyclopentylamino)-2-oxoethyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl]thiophene-2-carboxamide

C22H25N3O5S — CID 3211162

IUPACN-[2-[[2-(cyclopentylamino)-2-oxoethyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl]thiophene-2-carboxamide
SMILESO=C(CN(C(=O)CNC(=O)c1cccs1)c1ccc2c(c1)OCCO2)NC1CCCC1
InChIInChI=1S/C22H25N3O5S/c26-20(24-15-4-1-2-5-15)14-25(16-7-8-17-18(12-16)30-10-9-29-17)21(27)13-23-22(28)19-6-3-11-31-19/h3,6-8,11-12,15H,1-2,4-5,9-10,13-14H2,(H,23,28)(H,24,26)
InChIKeyBCOLABAJKNLYIM-UHFFFAOYSA-N
MW443.53 g/mol
LogP2.34
Rot. Bonds7

About N-[2-[[2-(cyclopentylamino)-2-oxoethyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl]thiophene-2-carboxamide

N-[2-[[2-(cyclopentylamino)-2-oxoethyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 3211162) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is N-[2-[[2-(cyclopentylamino)-2-oxoethyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-(cyclopentylamino)-2-oxoethyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl]thiophene-2-carboxamide
PubChem CID3211162
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC NameN-[2-[[2-(cyclopentylamino)-2-oxoethyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl]thiophene-2-carboxamide
SMILESO=C(CN(C(=O)CNC(=O)c1cccs1)c1ccc2c(c1)OCCO2)NC1CCCC1
InChIInChI=1S/C22H25N3O5S/c26-20(24-15-4-1-2-5-15)14-25(16-7-8-17-18(12-16)30-10-9-29-17)21(27)13-23-22(28)19-6-3-11-31-19/h3,6-8,11-12,15H,1-2,4-5,9-10,13-14H2,(H,23,28)(H,24,26)
InChIKeyBCOLABAJKNLYIM-UHFFFAOYSA-N
XLogP2.34
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(cyclopentylamino)-2-oxoethyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[[2-(cyclopentylamino)-2-oxoethyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl]thiophene-2-carboxamide (CID 3211162) is N-[2-[[2-(cyclopentylamino)-2-oxoethyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[[2-(cyclopentylamino)-2-oxoethyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[[2-(cyclopentylamino)-2-oxoethyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl]thiophene-2-carboxamide is O=C(CN(C(=O)CNC(=O)c1cccs1)c1ccc2c(c1)OCCO2)NC1CCCC1.
What is the InChIKey of N-[2-[[2-(cyclopentylamino)-2-oxoethyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is BCOLABAJKNLYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c26-20(24-15-4-1-2-5-15)14-25(16-7-8-17-18(12-16)30-10-9-29-17)21(27)13-23-22(28)19-6-3-11-31-19/h3,6-8,11-12,15H,1-2,4-5,9-10,13-14H2,(H,23,28)(H,24,26).
What are the key properties of N-[2-[[2-(cyclopentylamino)-2-oxoethyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl]thiophene-2-carboxamide?
N-[2-[[2-(cyclopentylamino)-2-oxoethyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 443.53 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(cyclopentylamino)-2-oxoethyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 3211162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).