3-(2-aminophenyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide;dihydrochloride

C19H28Cl2N4OS — CID 120612022

IUPAC3-(2-aminophenyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide;dihydrochloride
SMILESCC1CCCN(Cc2csc(NC(=O)CCc3ccccc3N)n2)C1.Cl.Cl
InChIInChI=1S/C19H26N4OS.2ClH/c1-14-5-4-10-23(11-14)12-16-13-25-19(21-16)22-18(24)9-8-15-6-2-3-7-17(15)20;;/h2-3,6-7,13-14H,4-5,8-12,20H2,1H3,(H,21,22,24);2*1H
InChIKeyZXZCGQXCNKQLMJ-UHFFFAOYSA-N
MW431.43 g/mol
LogP4.37
Rot. Bonds6

About 3-(2-aminophenyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide;dihydrochloride

3-(2-aminophenyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide;dihydrochloride (PubChem CID 120612022) has the molecular formula C19H28Cl2N4OS and a molecular weight of 431.43 g/mol. Its IUPAC name is 3-(2-aminophenyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide;dihydrochloride.

Molecular Properties

Compound Name3-(2-aminophenyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide;dihydrochloride
PubChem CID120612022
Molecular FormulaC19H28Cl2N4OS
Molecular Weight431.43 g/mol
Exact Mass430.14
IUPAC Name3-(2-aminophenyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide;dihydrochloride
SMILESCC1CCCN(Cc2csc(NC(=O)CCc3ccccc3N)n2)C1.Cl.Cl
InChIInChI=1S/C19H26N4OS.2ClH/c1-14-5-4-10-23(11-14)12-16-13-25-19(21-16)22-18(24)9-8-15-6-2-3-7-17(15)20;;/h2-3,6-7,13-14H,4-5,8-12,20H2,1H3,(H,21,22,24);2*1H
InChIKeyZXZCGQXCNKQLMJ-UHFFFAOYSA-N
XLogP4.37
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.43
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylphenyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 46680251
7-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]heptanamide;dihydrochloride
CID 119831153
(2S)-2-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide;dihydrochloride
CID 119831183
2-(2,6-dichlorophenyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 46679995
3,3-dimethyl-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]butanamide
CID 51298761
3-amino-2-methyl-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-3-phenylpropanamide;dihydrochloride
CID 119831165
N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-[(2-phenoxyacetyl)amino]acetamide
CID 55490000
N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 24586612
N-[4-[[(3R)-3-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-4-pyrazol-1-ylbutanamide
CID 94810560
(2R)-N-[4-[[(3R)-3-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-2-phenylbutanamide
CID 100841717
N-[4-[[(3R)-3-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]naphthalene-2-carboxamide
CID 35844118
4-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]butanamide
CID 46680128

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide;dihydrochloride?
The IUPAC name of 3-(2-aminophenyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide;dihydrochloride (CID 120612022) is 3-(2-aminophenyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide;dihydrochloride.
What is the SMILES notation for 3-(2-aminophenyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide;dihydrochloride?
The canonical SMILES for 3-(2-aminophenyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide;dihydrochloride is CC1CCCN(Cc2csc(NC(=O)CCc3ccccc3N)n2)C1.Cl.Cl.
What is the InChIKey of 3-(2-aminophenyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide;dihydrochloride?
The InChIKey is ZXZCGQXCNKQLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS.2ClH/c1-14-5-4-10-23(11-14)12-16-13-25-19(21-16)22-18(24)9-8-15-6-2-3-7-17(15)20;;/h2-3,6-7,13-14H,4-5,8-12,20H2,1H3,(H,21,22,24);2*1H.
What are the key properties of 3-(2-aminophenyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide;dihydrochloride?
3-(2-aminophenyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide;dihydrochloride has a molecular weight of 431.43 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide;dihydrochloride is sourced from PubChem (CID 120612022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).