tert-butyl N-[(1R)-1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-phenylethyl]carbamate chloride

C17H21Cl2N2O2S- — CID 23327115

IUPACtert-butyl N-[(1R)-1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-phenylethyl]carbamate chloride
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccccc1)c1nc(CCl)cs1.[Cl-]
InChIInChI=1S/C17H21ClN2O2S.ClH/c1-17(2,3)22-16(21)20-14(9-12-7-5-4-6-8-12)15-19-13(10-18)11-23-15;/h4-8,11,14H,9-10H2,1-3H3,(H,20,21);1H/p-1/t14-;/m1./s1
InChIKeyDIGMMVHAFKGRNS-PFEQFJNWSA-M
MW388.34 g/mol
LogP1.69
Rot. Bonds5

About tert-butyl N-[(1R)-1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-phenylethyl]carbamate chloride

tert-butyl N-[(1R)-1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-phenylethyl]carbamate chloride (PubChem CID 23327115) has the molecular formula C17H21Cl2N2O2S- and a molecular weight of 388.34 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-phenylethyl]carbamate chloride.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-phenylethyl]carbamate chloride
PubChem CID23327115
Molecular FormulaC17H21Cl2N2O2S-
Molecular Weight388.34 g/mol
Exact Mass387.07
IUPAC Nametert-butyl N-[(1R)-1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-phenylethyl]carbamate chloride
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccccc1)c1nc(CCl)cs1.[Cl-]
InChIInChI=1S/C17H21ClN2O2S.ClH/c1-17(2,3)22-16(21)20-14(9-12-7-5-4-6-8-12)15-19-13(10-18)11-23-15;/h4-8,11,14H,9-10H2,1-3H3,(H,20,21);1H/p-1/t14-;/m1./s1
InChIKeyDIGMMVHAFKGRNS-PFEQFJNWSA-M
XLogP1.69
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.34
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[(1S)-1-(4-ethyl-1,3-thiazol-2-yl)-2-phenylethyl]amino]-4-oxobutanoate
CID 141339163
tert-butyl N-[(1S,2S)-1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbutyl]carbamate chloride
CID 22829472
tert-butyl N-[(1S)-1-[4-(methoxymethyl)-1,3-thiazol-2-yl]-2-(4-sulfamoyloxyphenyl)ethyl]carbamate
CID 66695079
amino 4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]ethyl]benzenesulfonate
CID 174635222
4-ethyl-2-[(1S)-1-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole
CID 134174160
[4-[2-[4-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]sulfamic acid
CID 66766743
4-(2-methoxy-2-oxoethyl)-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole
CID 134173677
[4-[(2S)-2-[4-(2-ethoxy-2-hydroxyethyl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]sulfamic acid
CID 167156187
tert-butyl N-[1-(1H-imidazol-2-yl)-2-phenylethyl]carbamate
CID 76693816
tert-butyl N-[(1S)-2-phenyl-1-(2-phenylpyrimidin-4-yl)ethyl]carbamate
CID 101394448
tert-butyl N-[(1S)-1-[5-chloro-3-(chloromethyl)-2-pyridinyl]-2-phenylethyl]carbamate
CID 121290621
ethyl 2-[2-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate
CID 22120046

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-phenylethyl]carbamate chloride?
The IUPAC name of tert-butyl N-[(1R)-1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-phenylethyl]carbamate chloride (CID 23327115) is tert-butyl N-[(1R)-1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-phenylethyl]carbamate chloride.
What is the SMILES notation for tert-butyl N-[(1R)-1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-phenylethyl]carbamate chloride?
The canonical SMILES for tert-butyl N-[(1R)-1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-phenylethyl]carbamate chloride is CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)c1nc(CCl)cs1.[Cl-].
What is the InChIKey of tert-butyl N-[(1R)-1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-phenylethyl]carbamate chloride?
The InChIKey is DIGMMVHAFKGRNS-PFEQFJNWSA-M. The full InChI is InChI=1S/C17H21ClN2O2S.ClH/c1-17(2,3)22-16(21)20-14(9-12-7-5-4-6-8-12)15-19-13(10-18)11-23-15;/h4-8,11,14H,9-10H2,1-3H3,(H,20,21);1H/p-1/t14-;/m1./s1.
What are the key properties of tert-butyl N-[(1R)-1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-phenylethyl]carbamate chloride?
tert-butyl N-[(1R)-1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-phenylethyl]carbamate chloride has a molecular weight of 388.34 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-phenylethyl]carbamate chloride is sourced from PubChem (CID 23327115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).