1-[[3-[[(2-tert-butyl-1,3-thiazol-4-yl)methylcarbamoylamino]methyl]phenyl]methyl]piperidine-3-carboxamide

C23H33N5O2S — CID 86900678

IUPAC1-[[3-[[(2-tert-butyl-1,3-thiazol-4-yl)methylcarbamoylamino]methyl]phenyl]methyl]piperidine-3-carboxamide
SMILESCC(C)(C)c1nc(CNC(=O)NCc2cccc(CN3CCCC(C(N)=O)C3)c2)cs1
InChIInChI=1S/C23H33N5O2S/c1-23(2,3)21-27-19(15-31-21)12-26-22(30)25-11-16-6-4-7-17(10-16)13-28-9-5-8-18(14-28)20(24)29/h4,6-7,10,15,18H,5,8-9,11-14H2,1-3H3,(H2,24,29)(H2,25,26,30)
InChIKeyGNHJUHMVZQDOLD-UHFFFAOYSA-N
MW443.62 g/mol
LogP3.14
Rot. Bonds7

About 1-[[3-[[(2-tert-butyl-1,3-thiazol-4-yl)methylcarbamoylamino]methyl]phenyl]methyl]piperidine-3-carboxamide

1-[[3-[[(2-tert-butyl-1,3-thiazol-4-yl)methylcarbamoylamino]methyl]phenyl]methyl]piperidine-3-carboxamide (PubChem CID 86900678) has the molecular formula C23H33N5O2S and a molecular weight of 443.62 g/mol. Its IUPAC name is 1-[[3-[[(2-tert-butyl-1,3-thiazol-4-yl)methylcarbamoylamino]methyl]phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[[3-[[(2-tert-butyl-1,3-thiazol-4-yl)methylcarbamoylamino]methyl]phenyl]methyl]piperidine-3-carboxamide
PubChem CID86900678
Molecular FormulaC23H33N5O2S
Molecular Weight443.62 g/mol
Exact Mass443.24
IUPAC Name1-[[3-[[(2-tert-butyl-1,3-thiazol-4-yl)methylcarbamoylamino]methyl]phenyl]methyl]piperidine-3-carboxamide
SMILESCC(C)(C)c1nc(CNC(=O)NCc2cccc(CN3CCCC(C(N)=O)C3)c2)cs1
InChIInChI=1S/C23H33N5O2S/c1-23(2,3)21-27-19(15-31-21)12-26-22(30)25-11-16-6-4-7-17(10-16)13-28-9-5-8-18(14-28)20(24)29/h4,6-7,10,15,18H,5,8-9,11-14H2,1-3H3,(H2,24,29)(H2,25,26,30)
InChIKeyGNHJUHMVZQDOLD-UHFFFAOYSA-N
XLogP3.14
TPSA100.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.62
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[(2-tert-butyl-1,3-thiazol-4-yl)methylcarbamoylamino]methyl]phenyl]methyl]piperidine-3-carboxamide?
The IUPAC name of 1-[[3-[[(2-tert-butyl-1,3-thiazol-4-yl)methylcarbamoylamino]methyl]phenyl]methyl]piperidine-3-carboxamide (CID 86900678) is 1-[[3-[[(2-tert-butyl-1,3-thiazol-4-yl)methylcarbamoylamino]methyl]phenyl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[[3-[[(2-tert-butyl-1,3-thiazol-4-yl)methylcarbamoylamino]methyl]phenyl]methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[[3-[[(2-tert-butyl-1,3-thiazol-4-yl)methylcarbamoylamino]methyl]phenyl]methyl]piperidine-3-carboxamide is CC(C)(C)c1nc(CNC(=O)NCc2cccc(CN3CCCC(C(N)=O)C3)c2)cs1.
What is the InChIKey of 1-[[3-[[(2-tert-butyl-1,3-thiazol-4-yl)methylcarbamoylamino]methyl]phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is GNHJUHMVZQDOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2S/c1-23(2,3)21-27-19(15-31-21)12-26-22(30)25-11-16-6-4-7-17(10-16)13-28-9-5-8-18(14-28)20(24)29/h4,6-7,10,15,18H,5,8-9,11-14H2,1-3H3,(H2,24,29)(H2,25,26,30).
What are the key properties of 1-[[3-[[(2-tert-butyl-1,3-thiazol-4-yl)methylcarbamoylamino]methyl]phenyl]methyl]piperidine-3-carboxamide?
1-[[3-[[(2-tert-butyl-1,3-thiazol-4-yl)methylcarbamoylamino]methyl]phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 443.62 g/mol, XLogP of 3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[(2-tert-butyl-1,3-thiazol-4-yl)methylcarbamoylamino]methyl]phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 86900678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).