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

C13H24Cl2N4OS — CID 119831183

IUPAC(2S)-2-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide;dihydrochloride
SMILESCC1CCCN(Cc2csc(NC(=O)[C@H](C)N)n2)C1.Cl.Cl
InChIInChI=1S/C13H22N4OS.2ClH/c1-9-4-3-5-17(6-9)7-11-8-19-13(15-11)16-12(18)10(2)14;;/h8-10H,3-7,14H2,1-2H3,(H,15,16,18);2*1H/t9?,10-;;/m0../s1
InChIKeyVGQUIMGRJBQGOG-NYMKFKOJSA-N
MW355.34 g/mol
LogP2.50
Rot. Bonds4

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

(2S)-2-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide;dihydrochloride (PubChem CID 119831183) has the molecular formula C13H24Cl2N4OS and a molecular weight of 355.34 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide;dihydrochloride
PubChem CID119831183
Molecular FormulaC13H24Cl2N4OS
Molecular Weight355.34 g/mol
Exact Mass354.10
IUPAC Name(2S)-2-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide;dihydrochloride
SMILESCC1CCCN(Cc2csc(NC(=O)[C@H](C)N)n2)C1.Cl.Cl
InChIInChI=1S/C13H22N4OS.2ClH/c1-9-4-3-5-17(6-9)7-11-8-19-13(15-11)16-12(18)10(2)14;;/h8-10H,3-7,14H2,1-2H3,(H,15,16,18);2*1H/t9?,10-;;/m0../s1
InChIKeyVGQUIMGRJBQGOG-NYMKFKOJSA-N
XLogP2.50
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-2-methyl-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-3-phenylpropanamide;dihydrochloride
CID 119831165
(2R)-2-amino-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]propanamide
CID 119830474
(2R)-2-acetamido-3-methyl-N-[4-[[(3R)-3-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]butanamide
CID 51860796
(2R)-N-[4-[[(3R)-3-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-2-phenylbutanamide
CID 100841717
(2S)-2-amino-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]propanamide;dihydrochloride
CID 119830551
7-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]heptanamide;dihydrochloride
CID 119831153
3,3-dimethyl-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]butanamide
CID 51298761
3-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]cyclopentane-1-carboxamide
CID 119831162
3-(2-aminophenyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide;dihydrochloride
CID 120612022
N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 17458113
N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]adamantane-1-carboxamide
CID 46680102
2-(2-methylphenyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 46680251

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide;dihydrochloride (CID 119831183) is (2S)-2-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide;dihydrochloride is CC1CCCN(Cc2csc(NC(=O)[C@H](C)N)n2)C1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide;dihydrochloride?
The InChIKey is VGQUIMGRJBQGOG-NYMKFKOJSA-N. The full InChI is InChI=1S/C13H22N4OS.2ClH/c1-9-4-3-5-17(6-9)7-11-8-19-13(15-11)16-12(18)10(2)14;;/h8-10H,3-7,14H2,1-2H3,(H,15,16,18);2*1H/t9?,10-;;/m0../s1.
What are the key properties of (2S)-2-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide;dihydrochloride?
(2S)-2-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide;dihydrochloride has a molecular weight of 355.34 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide;dihydrochloride is sourced from PubChem (CID 119831183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).