tert-butyl N-[[3-[2-(6-methylcyclohexa-1,3-dien-1-yl)-4-piperidin-1-yl-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]methyl]carbamate

C24H33N5O2S — CID 142076964

IUPACtert-butyl N-[[3-[2-(6-methylcyclohexa-1,3-dien-1-yl)-4-piperidin-1-yl-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]methyl]carbamate
SMILESCC1CC=CC=C1c1nc(N2CCCCC2)c(-c2cc(CNC(=O)OC(C)(C)C)[nH]n2)s1
InChIInChI=1S/C24H33N5O2S/c1-16-10-6-7-11-18(16)22-26-21(29-12-8-5-9-13-29)20(32-22)19-14-17(27-28-19)15-25-23(30)31-24(2,3)4/h6-7,11,14,16H,5,8-10,12-13,15H2,1-4H3,(H,25,30)(H,27,28)
InChIKeyMVVLFTXDZIZLPT-UHFFFAOYSA-N
MW455.63 g/mol
LogP5.53
Rot. Bonds5

About tert-butyl N-[[3-[2-(6-methylcyclohexa-1,3-dien-1-yl)-4-piperidin-1-yl-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]methyl]carbamate

tert-butyl N-[[3-[2-(6-methylcyclohexa-1,3-dien-1-yl)-4-piperidin-1-yl-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]methyl]carbamate (PubChem CID 142076964) has the molecular formula C24H33N5O2S and a molecular weight of 455.63 g/mol. Its IUPAC name is tert-butyl N-[[3-[2-(6-methylcyclohexa-1,3-dien-1-yl)-4-piperidin-1-yl-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[2-(6-methylcyclohexa-1,3-dien-1-yl)-4-piperidin-1-yl-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]methyl]carbamate
PubChem CID142076964
Molecular FormulaC24H33N5O2S
Molecular Weight455.63 g/mol
Exact Mass455.24
IUPAC Nametert-butyl N-[[3-[2-(6-methylcyclohexa-1,3-dien-1-yl)-4-piperidin-1-yl-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]methyl]carbamate
SMILESCC1CC=CC=C1c1nc(N2CCCCC2)c(-c2cc(CNC(=O)OC(C)(C)C)[nH]n2)s1
InChIInChI=1S/C24H33N5O2S/c1-16-10-6-7-11-18(16)22-26-21(29-12-8-5-9-13-29)20(32-22)19-14-17(27-28-19)15-25-23(30)31-24(2,3)4/h6-7,11,14,16H,5,8-10,12-13,15H2,1-4H3,(H,25,30)(H,27,28)
InChIKeyMVVLFTXDZIZLPT-UHFFFAOYSA-N
XLogP5.53
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.63
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[3-[2-(6-methylcyclohexa-1,3-dien-1-yl)-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-(6-methylcyclohexa-1,3-dien-1-yl)-4-piperidin-1-yl-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[2-(6-methylcyclohexa-1,3-dien-1-yl)-4-piperidin-1-yl-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]methyl]carbamate (CID 142076964) is tert-butyl N-[[3-[2-(6-methylcyclohexa-1,3-dien-1-yl)-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-(6-methylcyclohexa-1,3-dien-1-yl)-4-piperidin-1-yl-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[2-(6-methylcyclohexa-1,3-dien-1-yl)-4-piperidin-1-yl-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]methyl]carbamate is CC1CC=CC=C1c1nc(N2CCCCC2)c(-c2cc(CNC(=O)OC(C)(C)C)[nH]n2)s1.
What is the InChIKey of tert-butyl N-[[3-[2-(6-methylcyclohexa-1,3-dien-1-yl)-4-piperidin-1-yl-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]methyl]carbamate?
The InChIKey is MVVLFTXDZIZLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O2S/c1-16-10-6-7-11-18(16)22-26-21(29-12-8-5-9-13-29)20(32-22)19-14-17(27-28-19)15-25-23(30)31-24(2,3)4/h6-7,11,14,16H,5,8-10,12-13,15H2,1-4H3,(H,25,30)(H,27,28).
What are the key properties of tert-butyl N-[[3-[2-(6-methylcyclohexa-1,3-dien-1-yl)-4-piperidin-1-yl-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]methyl]carbamate?
tert-butyl N-[[3-[2-(6-methylcyclohexa-1,3-dien-1-yl)-4-piperidin-1-yl-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]methyl]carbamate has a molecular weight of 455.63 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[2-(6-methylcyclohexa-1,3-dien-1-yl)-4-piperidin-1-yl-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]methyl]carbamate is sourced from PubChem (CID 142076964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).