N-(1,3-benzodioxol-5-yl)-2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylacetamide

C20H18ClN3O4S — CID 43996496

IUPACN-(1,3-benzodioxol-5-yl)-2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc(CO)cn1Cc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H18ClN3O4S/c21-14-3-1-13(2-4-14)8-24-9-16(10-25)23-20(24)29-11-19(26)22-15-5-6-17-18(7-15)28-12-27-17/h1-7,9,25H,8,10-12H2,(H,22,26)
InChIKeyYCXGFVKPPQKSPT-UHFFFAOYSA-N
MW431.90 g/mol
LogP3.54
Rot. Bonds7

About N-(1,3-benzodioxol-5-yl)-2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylacetamide

N-(1,3-benzodioxol-5-yl)-2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylacetamide (PubChem CID 43996496) has the molecular formula C20H18ClN3O4S and a molecular weight of 431.90 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylacetamide
PubChem CID43996496
Molecular FormulaC20H18ClN3O4S
Molecular Weight431.90 g/mol
Exact Mass431.07
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc(CO)cn1Cc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H18ClN3O4S/c21-14-3-1-13(2-4-14)8-24-9-16(10-25)23-20(24)29-11-19(26)22-15-5-6-17-18(7-15)28-12-27-17/h1-7,9,25H,8,10-12H2,(H,22,26)
InChIKeyYCXGFVKPPQKSPT-UHFFFAOYSA-N
XLogP3.54
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide
CID 43996499
2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 43996523
2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide
CID 43996498
N-(4-fluorophenyl)-2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylacetamide
CID 7621863
N-(1,3-benzodioxol-5-yl)-2-[1-(1,3-benzodioxol-5-ylmethyl)imidazol-2-yl]sulfanylacetamide
CID 7151096
2-[1-benzyl-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-phenylacetamide
CID 7621498
N-(4-bromophenyl)-2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylacetamide
CID 43996436
2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-phenylacetamide
CID 7621735
N-(1,3-benzodioxol-5-yl)-2-(8-chloropyrazolo[1,5-c]quinazolin-5-yl)sulfanylacetamide
CID 38112602
N-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2121911
N-[(4-chlorophenyl)methyl]-2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide
CID 41342396
2-[1-amino-5-(4-chlorophenyl)pyrrol-2-yl]sulfanyl-N-(1,3-benzodioxol-5-yl)acetamide
CID 35138401

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylacetamide (CID 43996496) is N-(1,3-benzodioxol-5-yl)-2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylacetamide is O=C(CSc1nc(CO)cn1Cc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylacetamide?
The InChIKey is YCXGFVKPPQKSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4S/c21-14-3-1-13(2-4-14)8-24-9-16(10-25)23-20(24)29-11-19(26)22-15-5-6-17-18(7-15)28-12-27-17/h1-7,9,25H,8,10-12H2,(H,22,26).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylacetamide has a molecular weight of 431.90 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 43996496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).