N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-[2-(1,3-dithiolan-2-yl)phenoxy]acetamide

C22H22ClN3O2S2 — CID 27035206

IUPACN-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-[2-(1,3-dithiolan-2-yl)phenoxy]acetamide
SMILESCn1ccnc1[C@@H](NC(=O)COc1ccccc1C1SCCS1)c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClN3O2S2/c1-26-11-10-24-21(26)20(15-6-8-16(23)9-7-15)25-19(27)14-28-18-5-3-2-4-17(18)22-29-12-13-30-22/h2-11,20,22H,12-14H2,1H3,(H,25,27)/t20-/m0/s1
InChIKeyPTLVZUGGCZMPEV-FQEVSTJZSA-N
MW460.02 g/mol
LogP4.84
Rot. Bonds7

About N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-[2-(1,3-dithiolan-2-yl)phenoxy]acetamide

N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-[2-(1,3-dithiolan-2-yl)phenoxy]acetamide (PubChem CID 27035206) has the molecular formula C22H22ClN3O2S2 and a molecular weight of 460.02 g/mol. Its IUPAC name is N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-[2-(1,3-dithiolan-2-yl)phenoxy]acetamide.

Molecular Properties

Compound NameN-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-[2-(1,3-dithiolan-2-yl)phenoxy]acetamide
PubChem CID27035206
Molecular FormulaC22H22ClN3O2S2
Molecular Weight460.02 g/mol
Exact Mass459.08
IUPAC NameN-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-[2-(1,3-dithiolan-2-yl)phenoxy]acetamide
SMILESCn1ccnc1[C@@H](NC(=O)COc1ccccc1C1SCCS1)c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClN3O2S2/c1-26-11-10-24-21(26)20(15-6-8-16(23)9-7-15)25-19(27)14-28-18-5-3-2-4-17(18)22-29-12-13-30-22/h2-11,20,22H,12-14H2,1H3,(H,25,27)/t20-/m0/s1
InChIKeyPTLVZUGGCZMPEV-FQEVSTJZSA-N
XLogP4.84
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.02
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-[2-(1,3-dithiolan-2-yl)phenoxy]acetamide?
The IUPAC name of N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-[2-(1,3-dithiolan-2-yl)phenoxy]acetamide (CID 27035206) is N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-[2-(1,3-dithiolan-2-yl)phenoxy]acetamide.
What is the SMILES notation for N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-[2-(1,3-dithiolan-2-yl)phenoxy]acetamide?
The canonical SMILES for N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-[2-(1,3-dithiolan-2-yl)phenoxy]acetamide is Cn1ccnc1[C@@H](NC(=O)COc1ccccc1C1SCCS1)c1ccc(Cl)cc1.
What is the InChIKey of N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-[2-(1,3-dithiolan-2-yl)phenoxy]acetamide?
The InChIKey is PTLVZUGGCZMPEV-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22ClN3O2S2/c1-26-11-10-24-21(26)20(15-6-8-16(23)9-7-15)25-19(27)14-28-18-5-3-2-4-17(18)22-29-12-13-30-22/h2-11,20,22H,12-14H2,1H3,(H,25,27)/t20-/m0/s1.
What are the key properties of N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-[2-(1,3-dithiolan-2-yl)phenoxy]acetamide?
N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-[2-(1,3-dithiolan-2-yl)phenoxy]acetamide has a molecular weight of 460.02 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-[2-(1,3-dithiolan-2-yl)phenoxy]acetamide is sourced from PubChem (CID 27035206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).