2-(2-aminoethyl)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1,3-thiazole-4-carboxamide

C20H28N4OS — CID 120641597

IUPAC2-(2-aminoethyl)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1,3-thiazole-4-carboxamide
SMILESCC1CCCN(Cc2ccc(CNC(=O)c3csc(CCN)n3)cc2)C1
InChIInChI=1S/C20H28N4OS/c1-15-3-2-10-24(12-15)13-17-6-4-16(5-7-17)11-22-20(25)18-14-26-19(23-18)8-9-21/h4-7,14-15H,2-3,8-13,21H2,1H3,(H,22,25)
InChIKeyHUCBPUOQLCDSMM-UHFFFAOYSA-N
MW372.54 g/mol
LogP2.81
Rot. Bonds7

About 2-(2-aminoethyl)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1,3-thiazole-4-carboxamide

2-(2-aminoethyl)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 120641597) has the molecular formula C20H28N4OS and a molecular weight of 372.54 g/mol. Its IUPAC name is 2-(2-aminoethyl)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(2-aminoethyl)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1,3-thiazole-4-carboxamide
PubChem CID120641597
Molecular FormulaC20H28N4OS
Molecular Weight372.54 g/mol
Exact Mass372.20
IUPAC Name2-(2-aminoethyl)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1,3-thiazole-4-carboxamide
SMILESCC1CCCN(Cc2ccc(CNC(=O)c3csc(CCN)n3)cc2)C1
InChIInChI=1S/C20H28N4OS/c1-15-3-2-10-24(12-15)13-17-6-4-16(5-7-17)11-22-20(25)18-14-26-19(23-18)8-9-21/h4-7,14-15H,2-3,8-13,21H2,1H3,(H,22,25)
InChIKeyHUCBPUOQLCDSMM-UHFFFAOYSA-N
XLogP2.81
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(2-aminoethyl)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1,3-thiazole-4-carboxamide (CID 120641597) is 2-(2-aminoethyl)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(2-aminoethyl)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(2-aminoethyl)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1,3-thiazole-4-carboxamide is CC1CCCN(Cc2ccc(CNC(=O)c3csc(CCN)n3)cc2)C1.
What is the InChIKey of 2-(2-aminoethyl)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is HUCBPUOQLCDSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS/c1-15-3-2-10-24(12-15)13-17-6-4-16(5-7-17)11-22-20(25)18-14-26-19(23-18)8-9-21/h4-7,14-15H,2-3,8-13,21H2,1H3,(H,22,25).
What are the key properties of 2-(2-aminoethyl)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1,3-thiazole-4-carboxamide?
2-(2-aminoethyl)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 372.54 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 120641597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).