4-carboxy-5-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl-sulfinatoamino]-1,3-thiazole

C18H20N3O6S2- — CID 175456464

IUPAC4-carboxy-5-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl-sulfinatoamino]-1,3-thiazole
SMILESO=C(O)c1ncsc1N(CC1CCN(C(=O)OCc2ccccc2)CC1)S(=O)[O-]
InChIInChI=1S/C18H21N3O6S2/c22-17(23)15-16(28-12-19-15)21(29(25)26)10-13-6-8-20(9-7-13)18(24)27-11-14-4-2-1-3-5-14/h1-5,12-13H,6-11H2,(H,22,23)(H,25,26)/p-1
InChIKeyADHWXZZTRIQJFD-UHFFFAOYSA-M
MW438.51 g/mol
LogP2.49
Rot. Bonds7

About 4-carboxy-5-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl-sulfinatoamino]-1,3-thiazole

4-carboxy-5-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl-sulfinatoamino]-1,3-thiazole (PubChem CID 175456464) has the molecular formula C18H20N3O6S2- and a molecular weight of 438.51 g/mol. Its IUPAC name is 4-carboxy-5-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl-sulfinatoamino]-1,3-thiazole.

Molecular Properties

Compound Name4-carboxy-5-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl-sulfinatoamino]-1,3-thiazole
PubChem CID175456464
Molecular FormulaC18H20N3O6S2-
Molecular Weight438.51 g/mol
Exact Mass438.08
IUPAC Name4-carboxy-5-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl-sulfinatoamino]-1,3-thiazole
SMILESO=C(O)c1ncsc1N(CC1CCN(C(=O)OCc2ccccc2)CC1)S(=O)[O-]
InChIInChI=1S/C18H21N3O6S2/c22-17(23)15-16(28-12-19-15)21(29(25)26)10-13-6-8-20(9-7-13)18(24)27-11-14-4-2-1-3-5-14/h1-5,12-13H,6-11H2,(H,22,23)(H,25,26)/p-1
InChIKeyADHWXZZTRIQJFD-UHFFFAOYSA-M
XLogP2.49
TPSA123.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-phenylmethoxycarbonylpiperidine-4-sulfinate
CID 68893501
[(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]methanesulfinate
CID 174955964
benzyl 4-(3-oxo-3-phenylpropyl)piperidine-1-carboxylate
CID 18187454
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
amino-(1-phenylmethoxycarbonylpiperidin-4-yl)carbamic acid
CID 57102196
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
benzyl 4-[(2-aminophenyl)methyl]piperidine-1-carboxylate
CID 66689754
benzyl 4-(2-chloroethyl)piperidine-1-carboxylate
CID 71646574
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-[(cyclohexylamino)methyl]piperidine-1-carboxylate
CID 170459943
benzyl 4-(3-amino-2H-pyrrol-5-yl)piperidine-1-carboxylate
CID 159280114
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275

Frequently Asked Questions

What is the IUPAC name of 4-carboxy-5-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl-sulfinatoamino]-1,3-thiazole?
The IUPAC name of 4-carboxy-5-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl-sulfinatoamino]-1,3-thiazole (CID 175456464) is 4-carboxy-5-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl-sulfinatoamino]-1,3-thiazole.
What is the SMILES notation for 4-carboxy-5-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl-sulfinatoamino]-1,3-thiazole?
The canonical SMILES for 4-carboxy-5-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl-sulfinatoamino]-1,3-thiazole is O=C(O)c1ncsc1N(CC1CCN(C(=O)OCc2ccccc2)CC1)S(=O)[O-].
What is the InChIKey of 4-carboxy-5-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl-sulfinatoamino]-1,3-thiazole?
The InChIKey is ADHWXZZTRIQJFD-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H21N3O6S2/c22-17(23)15-16(28-12-19-15)21(29(25)26)10-13-6-8-20(9-7-13)18(24)27-11-14-4-2-1-3-5-14/h1-5,12-13H,6-11H2,(H,22,23)(H,25,26)/p-1.
What are the key properties of 4-carboxy-5-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl-sulfinatoamino]-1,3-thiazole?
4-carboxy-5-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl-sulfinatoamino]-1,3-thiazole has a molecular weight of 438.51 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carboxy-5-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl-sulfinatoamino]-1,3-thiazole is sourced from PubChem (CID 175456464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).