methyl N-[5-[(4-phenylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamate

C17H21N3O2S — CID 822778

IUPACmethyl N-[5-[(4-phenylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamate
SMILESCOC(=O)Nc1ncc(CN2CCC(c3ccccc3)CC2)s1
InChIInChI=1S/C17H21N3O2S/c1-22-17(21)19-16-18-11-15(23-16)12-20-9-7-14(8-10-20)13-5-3-2-4-6-13/h2-6,11,14H,7-10,12H2,1H3,(H,18,19,21)
InChIKeyXSSWBZATTHQFFN-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.70
Rot. Bonds4

About methyl N-[5-[(4-phenylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamate

methyl N-[5-[(4-phenylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 822778) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is methyl N-[5-[(4-phenylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[5-[(4-phenylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamate
PubChem CID822778
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Namemethyl N-[5-[(4-phenylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamate
SMILESCOC(=O)Nc1ncc(CN2CCC(c3ccccc3)CC2)s1
InChIInChI=1S/C17H21N3O2S/c1-22-17(21)19-16-18-11-15(23-16)12-20-9-7-14(8-10-20)13-5-3-2-4-6-13/h2-6,11,14H,7-10,12H2,1H3,(H,18,19,21)
InChIKeyXSSWBZATTHQFFN-UHFFFAOYSA-N
XLogP3.70
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[5-[(4-phenylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of methyl N-[5-[(4-phenylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamate (CID 822778) is methyl N-[5-[(4-phenylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[5-[(4-phenylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for methyl N-[5-[(4-phenylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamate is COC(=O)Nc1ncc(CN2CCC(c3ccccc3)CC2)s1.
What is the InChIKey of methyl N-[5-[(4-phenylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is XSSWBZATTHQFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-22-17(21)19-16-18-11-15(23-16)12-20-9-7-14(8-10-20)13-5-3-2-4-6-13/h2-6,11,14H,7-10,12H2,1H3,(H,18,19,21).
What are the key properties of methyl N-[5-[(4-phenylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamate?
methyl N-[5-[(4-phenylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 331.44 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-[(4-phenylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 822778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).