N-[4-[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide

C21H18ClN3O4S — CID 41226977

IUPACN-[4-[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Cc1csc(NC(=O)c2ccc3c(c2)OCO3)n1)NCCc1cccc(Cl)c1
InChIInChI=1S/C21H18ClN3O4S/c22-15-3-1-2-13(8-15)6-7-23-19(26)10-16-11-30-21(24-16)25-20(27)14-4-5-17-18(9-14)29-12-28-17/h1-5,8-9,11H,6-7,10,12H2,(H,23,26)(H,24,25,27)
InChIKeyOEFBHGSQAZUITD-UHFFFAOYSA-N
MW443.91 g/mol
LogP3.68
Rot. Bonds7

About N-[4-[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide

N-[4-[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 41226977) has the molecular formula C21H18ClN3O4S and a molecular weight of 443.91 g/mol. Its IUPAC name is N-[4-[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID41226977
Molecular FormulaC21H18ClN3O4S
Molecular Weight443.91 g/mol
Exact Mass443.07
IUPAC NameN-[4-[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Cc1csc(NC(=O)c2ccc3c(c2)OCO3)n1)NCCc1cccc(Cl)c1
InChIInChI=1S/C21H18ClN3O4S/c22-15-3-1-2-13(8-15)6-7-23-19(26)10-16-11-30-21(24-16)25-20(27)14-4-5-17-18(9-14)29-12-28-17/h1-5,8-9,11H,6-7,10,12H2,(H,23,26)(H,24,25,27)
InChIKeyOEFBHGSQAZUITD-UHFFFAOYSA-N
XLogP3.68
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 18568111
N-[4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 16820219
N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 16820221
N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dichlorobenzamide
CID 23823504
N-[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 18568131
2-(1,3-benzodioxole-5-carbonylamino)-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide
CID 46114003
N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 30182915
N-[2-(3-chlorophenyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 110767505
N-[2-(3-chlorophenyl)ethyl]-2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 55515765
N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide
CID 16881678
N-[2-(3-chlorophenyl)ethyl]-2-[2-(piperidin-1-ylmethyl)-1,3-thiazol-4-yl]acetamide
CID 110386888
N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110284922

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide (CID 41226977) is N-[4-[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide is O=C(Cc1csc(NC(=O)c2ccc3c(c2)OCO3)n1)NCCc1cccc(Cl)c1.
What is the InChIKey of N-[4-[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is OEFBHGSQAZUITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O4S/c22-15-3-1-2-13(8-15)6-7-23-19(26)10-16-11-30-21(24-16)25-20(27)14-4-5-17-18(9-14)29-12-28-17/h1-5,8-9,11H,6-7,10,12H2,(H,23,26)(H,24,25,27).
What are the key properties of N-[4-[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide?
N-[4-[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 443.91 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 41226977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).