N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]acetamide

C23H18ClN3O3S — CID 50836635

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]acetamide
SMILESO=C(Cn1cccc1-c1nc(-c2ccc(Cl)cc2)cs1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H18ClN3O3S/c24-17-6-4-16(5-7-17)18-13-31-23(26-18)19-2-1-9-27(19)12-22(28)25-11-15-3-8-20-21(10-15)30-14-29-20/h1-10,13H,11-12,14H2,(H,25,28)
InChIKeyGGPKLOUBIGRGMT-UHFFFAOYSA-N
MW451.94 g/mol
LogP4.98
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]acetamide (PubChem CID 50836635) has the molecular formula C23H18ClN3O3S and a molecular weight of 451.94 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]acetamide
PubChem CID50836635
Molecular FormulaC23H18ClN3O3S
Molecular Weight451.94 g/mol
Exact Mass451.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]acetamide
SMILESO=C(Cn1cccc1-c1nc(-c2ccc(Cl)cc2)cs1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H18ClN3O3S/c24-17-6-4-16(5-7-17)18-13-31-23(26-18)19-2-1-9-27(19)12-22(28)25-11-15-3-8-20-21(10-15)30-14-29-20/h1-10,13H,11-12,14H2,(H,25,28)
InChIKeyGGPKLOUBIGRGMT-UHFFFAOYSA-N
XLogP4.98
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.94
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-2-[2-(4-phenyl-1,3-thiazol-2-yl)pyrrol-1-yl]acetamide
CID 50837140
2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]-N-cyclopropylacetamide
CID 53037477
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 1265699
2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]-N-(4-methyl-2-pyridinyl)acetamide
CID 50836356
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-oxoisoquinolin-2-yl)acetamide
CID 7284123
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-formylpyrrol-1-yl)acetamide
CID 71821970
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetamide
CID 36675806
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-2-phenylpyrazolo[1,5-a]pyrazin-5-yl)acetamide
CID 16956872
N-(1,3-benzodioxol-5-ylmethyl)-2-(7-chloro-4-oxoquinolin-1-yl)acetamide
CID 100739164
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(4-chlorophenyl)acetamide
CID 16911259
2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 46393441
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 4006341

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]acetamide (CID 50836635) is N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]acetamide is O=C(Cn1cccc1-c1nc(-c2ccc(Cl)cc2)cs1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]acetamide?
The InChIKey is GGPKLOUBIGRGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O3S/c24-17-6-4-16(5-7-17)18-13-31-23(26-18)19-2-1-9-27(19)12-22(28)25-11-15-3-8-20-21(10-15)30-14-29-20/h1-10,13H,11-12,14H2,(H,25,28).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]acetamide has a molecular weight of 451.94 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyrrol-1-yl]acetamide is sourced from PubChem (CID 50836635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).