4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide;hydrochloride

C20H25ClN4O2S — CID 134522199

IUPAC4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide;hydrochloride
SMILESC[C@@H]1N=C(N2CCNC(C(=O)NCc3cccs3)C2)O[C@H]1c1ccccc1.Cl
InChIInChI=1S/C20H24N4O2S.ClH/c1-14-18(15-6-3-2-4-7-15)26-20(23-14)24-10-9-21-17(13-24)19(25)22-12-16-8-5-11-27-16;/h2-8,11,14,17-18,21H,9-10,12-13H2,1H3,(H,22,25);1H/t14-,17?,18+;/m0./s1
InChIKeyASBXDKUTCJSAQS-XWZVSLHFSA-N
MW420.97 g/mol
LogP2.58
Rot. Bonds4

About 4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide;hydrochloride

4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide;hydrochloride (PubChem CID 134522199) has the molecular formula C20H25ClN4O2S and a molecular weight of 420.97 g/mol. Its IUPAC name is 4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide;hydrochloride
PubChem CID134522199
Molecular FormulaC20H25ClN4O2S
Molecular Weight420.97 g/mol
Exact Mass420.14
IUPAC Name4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide;hydrochloride
SMILESC[C@@H]1N=C(N2CCNC(C(=O)NCc3cccs3)C2)O[C@H]1c1ccccc1.Cl
InChIInChI=1S/C20H24N4O2S.ClH/c1-14-18(15-6-3-2-4-7-15)26-20(23-14)24-10-9-21-17(13-24)19(25)22-12-16-8-5-11-27-16;/h2-8,11,14,17-18,21H,9-10,12-13H2,1H3,(H,22,25);1H/t14-,17?,18+;/m0./s1
InChIKeyASBXDKUTCJSAQS-XWZVSLHFSA-N
XLogP2.58
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.97
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R)-1-(4-aminocyclohexyl)-2-[4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-(thiophen-2-ylmethylcarbamoyl)piperazin-1-yl]-2-oxoethyl]carbamic acid
CID 146257561
(2S)-1-[3-cyclohexyl-2-(cyclohexylamino)propanoyl]-4-[(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide
CID 146257438
[(1R)-1-(4-azidocyclohexyl)-2-[(2S)-4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-(thiophen-2-ylmethylcarbamoyl)piperazin-1-yl]-2-oxoethyl]carbamic acid
CID 146257368
(2R)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 93263831
4-methyl-N-(2-thiophen-2-ylethyl)piperazine-2-carboxamide
CID 115178054
2-(3-methylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 65448842
N-benzyl-4-(2-methylphenyl)piperazine-2-carboxamide
CID 67690195
(2R,3S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid
CID 40635846
1-methyl-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide
CID 115177787
(3R)-3-phenyl-N-(thiophen-2-ylmethyl)pyrrolidine-1-carboxamide
CID 51895132
N-[[(2R)-4-[(4S,5S)-4-ethyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1-methylpiperazin-2-yl]-methylphosphanyl]-1-thiophen-2-ylmethanamine
CID 170115880
N,N'-bis(thiophen-2-ylmethyl)oxamide
CID 6421749

Frequently Asked Questions

What is the IUPAC name of 4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide;hydrochloride?
The IUPAC name of 4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide;hydrochloride (CID 134522199) is 4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide;hydrochloride.
What is the SMILES notation for 4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide;hydrochloride?
The canonical SMILES for 4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide;hydrochloride is C[C@@H]1N=C(N2CCNC(C(=O)NCc3cccs3)C2)O[C@H]1c1ccccc1.Cl.
What is the InChIKey of 4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide;hydrochloride?
The InChIKey is ASBXDKUTCJSAQS-XWZVSLHFSA-N. The full InChI is InChI=1S/C20H24N4O2S.ClH/c1-14-18(15-6-3-2-4-7-15)26-20(23-14)24-10-9-21-17(13-24)19(25)22-12-16-8-5-11-27-16;/h2-8,11,14,17-18,21H,9-10,12-13H2,1H3,(H,22,25);1H/t14-,17?,18+;/m0./s1.
What are the key properties of 4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide;hydrochloride?
4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide;hydrochloride has a molecular weight of 420.97 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide;hydrochloride is sourced from PubChem (CID 134522199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).