N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide

C21H20N4O4S — CID 27377220

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide
SMILESO=C(CCc1csc(NC(=O)Nc2ccccc2)n1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H20N4O4S/c26-19(22-11-14-6-8-17-18(10-14)29-13-28-17)9-7-16-12-30-21(24-16)25-20(27)23-15-4-2-1-3-5-15/h1-6,8,10,12H,7,9,11,13H2,(H,22,26)(H2,23,24,25,27)
InChIKeyHTPZLOQXCGDZAL-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.76
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide (PubChem CID 27377220) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide
PubChem CID27377220
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide
SMILESO=C(CCc1csc(NC(=O)Nc2ccccc2)n1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H20N4O4S/c26-19(22-11-14-6-8-17-18(10-14)29-13-28-17)9-7-16-12-30-21(24-16)25-20(27)23-15-4-2-1-3-5-15/h1-6,8,10,12H,7,9,11,13H2,(H,22,26)(H2,23,24,25,27)
InChIKeyHTPZLOQXCGDZAL-UHFFFAOYSA-N
XLogP3.76
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 42208425
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide
CID 27453324
N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 18568111
N-naphthalen-1-yl-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide
CID 27453444
N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dichlorobenzamide
CID 23823504
N-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-2-ylpropanamide
CID 9112024
N-cyclohexyl-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide
CID 27453366
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 9124350
N-(2,4-dimethylphenyl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide
CID 27453456
N-benzyl-2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]acetamide
CID 26841666
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetamide
CID 36675806
2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-phenylpyridine-2,6-dicarboxamide
CID 109098063

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide (CID 27377220) is N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide is O=C(CCc1csc(NC(=O)Nc2ccccc2)n1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide?
The InChIKey is HTPZLOQXCGDZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S/c26-19(22-11-14-6-8-17-18(10-14)29-13-28-17)9-7-16-12-30-21(24-16)25-20(27)23-15-4-2-1-3-5-15/h1-6,8,10,12H,7,9,11,13H2,(H,22,26)(H2,23,24,25,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide has a molecular weight of 424.48 g/mol, XLogP of 3.76, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]propanamide is sourced from PubChem (CID 27377220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).