N-[4-(1-adamantyl)-2-chlorophenyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

C22H25ClN2OS — CID 112833785

IUPACN-[4-(1-adamantyl)-2-chlorophenyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
SMILESCc1nc(CC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2Cl)cs1
InChIInChI=1S/C22H25ClN2OS/c1-13-24-18(12-27-13)8-21(26)25-20-3-2-17(7-19(20)23)22-9-14-4-15(10-22)6-16(5-14)11-22/h2-3,7,12,14-16H,4-6,8-11H2,1H3,(H,25,26)
InChIKeyMQLPVNFSUQOHHH-UHFFFAOYSA-N
MW400.98 g/mol
LogP5.75
Rot. Bonds4

About N-[4-(1-adamantyl)-2-chlorophenyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

N-[4-(1-adamantyl)-2-chlorophenyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide (PubChem CID 112833785) has the molecular formula C22H25ClN2OS and a molecular weight of 400.98 g/mol. Its IUPAC name is N-[4-(1-adamantyl)-2-chlorophenyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[4-(1-adamantyl)-2-chlorophenyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
PubChem CID112833785
Molecular FormulaC22H25ClN2OS
Molecular Weight400.98 g/mol
Exact Mass400.14
IUPAC NameN-[4-(1-adamantyl)-2-chlorophenyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
SMILESCc1nc(CC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2Cl)cs1
InChIInChI=1S/C22H25ClN2OS/c1-13-24-18(12-27-13)8-21(26)25-20-3-2-17(7-19(20)23)22-9-14-4-15(10-22)6-16(5-14)11-22/h2-3,7,12,14-16H,4-6,8-11H2,1H3,(H,25,26)
InChIKeyMQLPVNFSUQOHHH-UHFFFAOYSA-N
XLogP5.75
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.98
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,4-dichlorophenyl)-3-(2-methyl-1,3-thiazol-4-yl)propanamide
CID 110332846
N-(3-chloro-2-fluorophenyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 31507606
N-(2-fluoro-4-methylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 35595769
N-(2-ethylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 9123420
N-(4-aminophenyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 110483632
N-(2-methoxyphenyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 29453114
N-(5-chloro-2-morpholin-4-ylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 29457013
2-(2-methyl-1,3-thiazol-4-yl)-N-(2-phenylphenyl)acetamide
CID 29454554
2-[2-(2-aminoethyl)-1,3-thiazol-4-yl]-N-(2,4-dichlorophenyl)acetamide
CID 110450895
N-(3-chloro-2-pyrazol-1-ylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 87007040
N-(2-chloroprop-2-enyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 115636734
N-(2-chlorophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylamino]acetamide
CID 61283813

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-adamantyl)-2-chlorophenyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide?
The IUPAC name of N-[4-(1-adamantyl)-2-chlorophenyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide (CID 112833785) is N-[4-(1-adamantyl)-2-chlorophenyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide.
What is the SMILES notation for N-[4-(1-adamantyl)-2-chlorophenyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide?
The canonical SMILES for N-[4-(1-adamantyl)-2-chlorophenyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide is Cc1nc(CC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2Cl)cs1.
What is the InChIKey of N-[4-(1-adamantyl)-2-chlorophenyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide?
The InChIKey is MQLPVNFSUQOHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2OS/c1-13-24-18(12-27-13)8-21(26)25-20-3-2-17(7-19(20)23)22-9-14-4-15(10-22)6-16(5-14)11-22/h2-3,7,12,14-16H,4-6,8-11H2,1H3,(H,25,26).
What are the key properties of N-[4-(1-adamantyl)-2-chlorophenyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide?
N-[4-(1-adamantyl)-2-chlorophenyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide has a molecular weight of 400.98 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-adamantyl)-2-chlorophenyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide is sourced from PubChem (CID 112833785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).