2-[1-[6-(4-propan-2-ylphenyl)-2-pyridinyl]piperidin-4-yl]ethyl-(1,3-thiazol-4-ylmethyl)carbamic acid

C26H32N4O2S — CID 67394988

IUPAC2-[1-[6-(4-propan-2-ylphenyl)-2-pyridinyl]piperidin-4-yl]ethyl-(1,3-thiazol-4-ylmethyl)carbamic acid
SMILESCC(C)c1ccc(-c2cccc(N3CCC(CCN(Cc4cscn4)C(=O)O)CC3)n2)cc1
InChIInChI=1S/C26H32N4O2S/c1-19(2)21-6-8-22(9-7-21)24-4-3-5-25(28-24)29-13-10-20(11-14-29)12-15-30(26(31)32)16-23-17-33-18-27-23/h3-9,17-20H,10-16H2,1-2H3,(H,31,32)
InChIKeyNPGLDQMEQAYCOV-UHFFFAOYSA-N
MW464.64 g/mol
LogP6.12
Rot. Bonds8

About 2-[1-[6-(4-propan-2-ylphenyl)-2-pyridinyl]piperidin-4-yl]ethyl-(1,3-thiazol-4-ylmethyl)carbamic acid

2-[1-[6-(4-propan-2-ylphenyl)-2-pyridinyl]piperidin-4-yl]ethyl-(1,3-thiazol-4-ylmethyl)carbamic acid (PubChem CID 67394988) has the molecular formula C26H32N4O2S and a molecular weight of 464.64 g/mol. Its IUPAC name is 2-[1-[6-(4-propan-2-ylphenyl)-2-pyridinyl]piperidin-4-yl]ethyl-(1,3-thiazol-4-ylmethyl)carbamic acid.

Molecular Properties

Compound Name2-[1-[6-(4-propan-2-ylphenyl)-2-pyridinyl]piperidin-4-yl]ethyl-(1,3-thiazol-4-ylmethyl)carbamic acid
PubChem CID67394988
Molecular FormulaC26H32N4O2S
Molecular Weight464.64 g/mol
Exact Mass464.22
IUPAC Name2-[1-[6-(4-propan-2-ylphenyl)-2-pyridinyl]piperidin-4-yl]ethyl-(1,3-thiazol-4-ylmethyl)carbamic acid
SMILESCC(C)c1ccc(-c2cccc(N3CCC(CCN(Cc4cscn4)C(=O)O)CC3)n2)cc1
InChIInChI=1S/C26H32N4O2S/c1-19(2)21-6-8-22(9-7-21)24-4-3-5-25(28-24)29-13-10-20(11-14-29)12-15-30(26(31)32)16-23-17-33-18-27-23/h3-9,17-20H,10-16H2,1-2H3,(H,31,32)
InChIKeyNPGLDQMEQAYCOV-UHFFFAOYSA-N
XLogP6.12
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.64
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-(4-propan-2-ylphenyl)-2-pyridinyl]piperidin-4-yl]ethyl-(1,3-thiazol-4-ylmethyl)carbamic acid?
The IUPAC name of 2-[1-[6-(4-propan-2-ylphenyl)-2-pyridinyl]piperidin-4-yl]ethyl-(1,3-thiazol-4-ylmethyl)carbamic acid (CID 67394988) is 2-[1-[6-(4-propan-2-ylphenyl)-2-pyridinyl]piperidin-4-yl]ethyl-(1,3-thiazol-4-ylmethyl)carbamic acid.
What is the SMILES notation for 2-[1-[6-(4-propan-2-ylphenyl)-2-pyridinyl]piperidin-4-yl]ethyl-(1,3-thiazol-4-ylmethyl)carbamic acid?
The canonical SMILES for 2-[1-[6-(4-propan-2-ylphenyl)-2-pyridinyl]piperidin-4-yl]ethyl-(1,3-thiazol-4-ylmethyl)carbamic acid is CC(C)c1ccc(-c2cccc(N3CCC(CCN(Cc4cscn4)C(=O)O)CC3)n2)cc1.
What is the InChIKey of 2-[1-[6-(4-propan-2-ylphenyl)-2-pyridinyl]piperidin-4-yl]ethyl-(1,3-thiazol-4-ylmethyl)carbamic acid?
The InChIKey is NPGLDQMEQAYCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2S/c1-19(2)21-6-8-22(9-7-21)24-4-3-5-25(28-24)29-13-10-20(11-14-29)12-15-30(26(31)32)16-23-17-33-18-27-23/h3-9,17-20H,10-16H2,1-2H3,(H,31,32).
What are the key properties of 2-[1-[6-(4-propan-2-ylphenyl)-2-pyridinyl]piperidin-4-yl]ethyl-(1,3-thiazol-4-ylmethyl)carbamic acid?
2-[1-[6-(4-propan-2-ylphenyl)-2-pyridinyl]piperidin-4-yl]ethyl-(1,3-thiazol-4-ylmethyl)carbamic acid has a molecular weight of 464.64 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-(4-propan-2-ylphenyl)-2-pyridinyl]piperidin-4-yl]ethyl-(1,3-thiazol-4-ylmethyl)carbamic acid is sourced from PubChem (CID 67394988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).