tert-butyl N-[[3-(2-phenyl-4-piperidin-1-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate;methyl N-[[3-(2-phenyl-4-piperidin-1-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate

C43H52N10O4S2 — CID 158538099

IUPACtert-butyl N-[[3-(2-phenyl-4-piperidin-1-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate;methyl N-[[3-(2-phenyl-4-piperidin-1-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(-c2sc(-c3ccccc3)nc2N2CCCCC2)n[nH]1.COC(=O)NCc1cc(-c2sc(-c3ccccc3)nc2N2CCCCC2)n[nH]1
InChIInChI=1S/C23H29N5O2S.C20H23N5O2S/c1-23(2,3)30-22(29)24-15-17-14-18(27-26-17)19-20(28-12-8-5-9-13-28)25-21(31-19)16-10-6-4-7-11-16;1-27-20(26)21-13-15-12-16(24-23-15)17-18(25-10-6-3-7-11-25)22-19(28-17)14-8-4-2-5-9-14/h4,6-7,10-11,14H,5,8-9,12-13,15H2,1-3H3,(H,24,29)(H,26,27);2,4-5,8-9,12H,3,6-7,10-11,13H2,1H3,(H,21,26)(H,23,24)
InChIKeyHOENCGCOMQWFRF-UHFFFAOYSA-N
MW837.09 g/mol
LogP9.26
Rot. Bonds10

About tert-butyl N-[[3-(2-phenyl-4-piperidin-1-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate;methyl N-[[3-(2-phenyl-4-piperidin-1-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate

tert-butyl N-[[3-(2-phenyl-4-piperidin-1-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate;methyl N-[[3-(2-phenyl-4-piperidin-1-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate (PubChem CID 158538099) has the molecular formula C43H52N10O4S2 and a molecular weight of 837.09 g/mol. Its IUPAC name is tert-butyl N-[[3-(2-phenyl-4-piperidin-1-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate;methyl N-[[3-(2-phenyl-4-piperidin-1-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(2-phenyl-4-piperidin-1-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate;methyl N-[[3-(2-phenyl-4-piperidin-1-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate
PubChem CID158538099
Molecular FormulaC43H52N10O4S2
Molecular Weight837.09 g/mol
Exact Mass836.36
IUPAC Nametert-butyl N-[[3-(2-phenyl-4-piperidin-1-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate;methyl N-[[3-(2-phenyl-4-piperidin-1-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(-c2sc(-c3ccccc3)nc2N2CCCCC2)n[nH]1.COC(=O)NCc1cc(-c2sc(-c3ccccc3)nc2N2CCCCC2)n[nH]1
InChIInChI=1S/C23H29N5O2S.C20H23N5O2S/c1-23(2,3)30-22(29)24-15-17-14-18(27-26-17)19-20(28-12-8-5-9-13-28)25-21(31-19)16-10-6-4-7-11-16;1-27-20(26)21-13-15-12-16(24-23-15)17-18(25-10-6-3-7-11-25)22-19(28-17)14-8-4-2-5-9-14/h4,6-7,10-11,14H,5,8-9,12-13,15H2,1-3H3,(H,24,29)(H,26,27);2,4-5,8-9,12H,3,6-7,10-11,13H2,1H3,(H,21,26)(H,23,24)
InChIKeyHOENCGCOMQWFRF-UHFFFAOYSA-N
XLogP9.26
TPSA166.28 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500837.09
LogP ≤ 59.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze tert-butyl N-[[3-(2-phenyl-4-piperidin-1-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate;methyl N-[[3-(2-phenyl-4-piperidin-1-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(2-phenyl-4-piperidin-1-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate;methyl N-[[3-(2-phenyl-4-piperidin-1-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-(2-phenyl-4-piperidin-1-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate;methyl N-[[3-(2-phenyl-4-piperidin-1-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate (CID 158538099) is tert-butyl N-[[3-(2-phenyl-4-piperidin-1-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate;methyl N-[[3-(2-phenyl-4-piperidin-1-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-(2-phenyl-4-piperidin-1-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate;methyl N-[[3-(2-phenyl-4-piperidin-1-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-(2-phenyl-4-piperidin-1-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate;methyl N-[[3-(2-phenyl-4-piperidin-1-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cc(-c2sc(-c3ccccc3)nc2N2CCCCC2)n[nH]1.COC(=O)NCc1cc(-c2sc(-c3ccccc3)nc2N2CCCCC2)n[nH]1.
What is the InChIKey of tert-butyl N-[[3-(2-phenyl-4-piperidin-1-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate;methyl N-[[3-(2-phenyl-4-piperidin-1-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate?
The InChIKey is HOENCGCOMQWFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S.C20H23N5O2S/c1-23(2,3)30-22(29)24-15-17-14-18(27-26-17)19-20(28-12-8-5-9-13-28)25-21(31-19)16-10-6-4-7-11-16;1-27-20(26)21-13-15-12-16(24-23-15)17-18(25-10-6-3-7-11-25)22-19(28-17)14-8-4-2-5-9-14/h4,6-7,10-11,14H,5,8-9,12-13,15H2,1-3H3,(H,24,29)(H,26,27);2,4-5,8-9,12H,3,6-7,10-11,13H2,1H3,(H,21,26)(H,23,24).
What are the key properties of tert-butyl N-[[3-(2-phenyl-4-piperidin-1-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate;methyl N-[[3-(2-phenyl-4-piperidin-1-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate?
tert-butyl N-[[3-(2-phenyl-4-piperidin-1-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate;methyl N-[[3-(2-phenyl-4-piperidin-1-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate has a molecular weight of 837.09 g/mol, XLogP of 9.26, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(2-phenyl-4-piperidin-1-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate;methyl N-[[3-(2-phenyl-4-piperidin-1-yl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]methyl]carbamate is sourced from PubChem (CID 158538099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).