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

C22H22ClN3O2S2 — CID 27035207

IUPACN-[(R)-(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-/m1/s1
InChIKeyPTLVZUGGCZMPEV-HXUWFJFHSA-N
MW460.02 g/mol
LogP4.84
Rot. Bonds7

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

N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-[2-(1,3-dithiolan-2-yl)phenoxy]acetamide (PubChem CID 27035207) has the molecular formula C22H22ClN3O2S2 and a molecular weight of 460.02 g/mol. Its IUPAC name is N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-[2-(1,3-dithiolan-2-yl)phenoxy]acetamide.

Molecular Properties

Compound NameN-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-[2-(1,3-dithiolan-2-yl)phenoxy]acetamide
PubChem CID27035207
Molecular FormulaC22H22ClN3O2S2
Molecular Weight460.02 g/mol
Exact Mass459.08
IUPAC NameN-[(R)-(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-/m1/s1
InChIKeyPTLVZUGGCZMPEV-HXUWFJFHSA-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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Related Compounds

N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-[2-(1,3-dithiolan-2-yl)phenoxy]acetamide
CID 27035206
2-(2-fluorophenoxy)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]acetamide
CID 25367645
N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 51559087
2-(2-chloro-5-methylphenoxy)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]acetamide
CID 25325555
N-[(1-methylimidazol-2-yl)-phenylmethyl]-2-naphthalen-1-yloxyacetamide
CID 17446536
2-(4-chlorophenyl)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 9247935
N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(2-methylphenyl)acetamide
CID 25405660
2-(2-chlorophenoxy)-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 40795395
N-[1-(3,4-difluorophenyl)ethyl]-2-[2-(1,3-dithiolan-2-yl)phenoxy]acetamide
CID 24545612
N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 25346145
3-(4-chlorophenoxy)-N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 51955813
2-benzylsulfanyl-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 25338698

Frequently Asked Questions

What is the IUPAC name of N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-[2-(1,3-dithiolan-2-yl)phenoxy]acetamide?
The IUPAC name of N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-[2-(1,3-dithiolan-2-yl)phenoxy]acetamide (CID 27035207) is N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-[2-(1,3-dithiolan-2-yl)phenoxy]acetamide.
What is the SMILES notation for N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-[2-(1,3-dithiolan-2-yl)phenoxy]acetamide?
The canonical SMILES for N-[(R)-(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-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-[2-(1,3-dithiolan-2-yl)phenoxy]acetamide?
The InChIKey is PTLVZUGGCZMPEV-HXUWFJFHSA-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-/m1/s1.
What are the key properties of N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-[2-(1,3-dithiolan-2-yl)phenoxy]acetamide?
N-[(R)-(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-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-[2-(1,3-dithiolan-2-yl)phenoxy]acetamide is sourced from PubChem (CID 27035207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).