tert-butyl (3S)-4-[(4-imidazol-1-ylphenyl)methyl]thiomorpholine-3-carboxylate

C19H25N3O2S — CID 99785568

IUPACtert-butyl (3S)-4-[(4-imidazol-1-ylphenyl)methyl]thiomorpholine-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CSCCN1Cc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C19H25N3O2S/c1-19(2,3)24-18(23)17-13-25-11-10-21(17)12-15-4-6-16(7-5-15)22-9-8-20-14-22/h4-9,14,17H,10-13H2,1-3H3/t17-/m1/s1
InChIKeyDCCHJEAORYDFMV-QGZVFWFLSA-N
MW359.50 g/mol
LogP3.13
Rot. Bonds4

About tert-butyl (3S)-4-[(4-imidazol-1-ylphenyl)methyl]thiomorpholine-3-carboxylate

tert-butyl (3S)-4-[(4-imidazol-1-ylphenyl)methyl]thiomorpholine-3-carboxylate (PubChem CID 99785568) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is tert-butyl (3S)-4-[(4-imidazol-1-ylphenyl)methyl]thiomorpholine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[(4-imidazol-1-ylphenyl)methyl]thiomorpholine-3-carboxylate
PubChem CID99785568
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC Nametert-butyl (3S)-4-[(4-imidazol-1-ylphenyl)methyl]thiomorpholine-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CSCCN1Cc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C19H25N3O2S/c1-19(2,3)24-18(23)17-13-25-11-10-21(17)12-15-4-6-16(7-5-15)22-9-8-20-14-22/h4-9,14,17H,10-13H2,1-3H3/t17-/m1/s1
InChIKeyDCCHJEAORYDFMV-QGZVFWFLSA-N
XLogP3.13
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(1-Imidazol-1-ylethyl)phenyl]morpholine
CID 44456306
2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanyl-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]acetamide
CID 25341436
methyl (2S)-2-[1-[4-(trifluoromethyl)phenyl]imidazol-2-yl]sulfanylpropanoate
CID 99806574
methyl (2R)-2-[1-[4-(trifluoromethyl)phenyl]imidazol-2-yl]sulfanylpropanoate
CID 99806575
Methyl 2-[1-[4-(trifluoromethyl)phenyl]imidazol-2-yl]sulfanylpropanoate
CID 102556851
Propyl 2-[1-[4-(trifluoromethyl)phenyl]imidazol-2-yl]sulfanylacetate
CID 155947281
2-{(Z)-[4-(1H-imidazol-1-yl)phenyl]methylidene}-1,3-thiazolane-4-carboxylic acid
CID 6517386
Ethyl 2-[4-[1-(4-methylphenyl)imidazol-2-yl]piperazin-1-yl]-2-oxoacetate
CID 42111049
N-[4-(1H-imidazol-1-yl)benzyl]-N-methyl-2-morpholin-4-ylpropan-1-amine
CID 56703312
ethyl 2-[N-formyl-4-(imidazol-1-ylmethyl)anilino]propanoate
CID 13750122
Ethyl 2-[4-(imidazol-1-ylmethyl)anilino]acetate
CID 13750124
Ethyl 2-[4,5-diphenyl-2-(2-pyridylmethylsulfanyl)-1H-imidazol-1-yl]-acetate
CID 21104960

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[(4-imidazol-1-ylphenyl)methyl]thiomorpholine-3-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[(4-imidazol-1-ylphenyl)methyl]thiomorpholine-3-carboxylate (CID 99785568) is tert-butyl (3S)-4-[(4-imidazol-1-ylphenyl)methyl]thiomorpholine-3-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[(4-imidazol-1-ylphenyl)methyl]thiomorpholine-3-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[(4-imidazol-1-ylphenyl)methyl]thiomorpholine-3-carboxylate is CC(C)(C)OC(=O)[C@H]1CSCCN1Cc1ccc(-n2ccnc2)cc1.
What is the InChIKey of tert-butyl (3S)-4-[(4-imidazol-1-ylphenyl)methyl]thiomorpholine-3-carboxylate?
The InChIKey is DCCHJEAORYDFMV-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H25N3O2S/c1-19(2,3)24-18(23)17-13-25-11-10-21(17)12-15-4-6-16(7-5-15)22-9-8-20-14-22/h4-9,14,17H,10-13H2,1-3H3/t17-/m1/s1.
What are the key properties of tert-butyl (3S)-4-[(4-imidazol-1-ylphenyl)methyl]thiomorpholine-3-carboxylate?
tert-butyl (3S)-4-[(4-imidazol-1-ylphenyl)methyl]thiomorpholine-3-carboxylate has a molecular weight of 359.50 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[(4-imidazol-1-ylphenyl)methyl]thiomorpholine-3-carboxylate is sourced from PubChem (CID 99785568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).