1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one

C16H27N3O2S — CID 119662335

IUPAC1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one
SMILESCc1nc(CCCC(=O)N2CCC(OCCCN)CC2)cs1
InChIInChI=1S/C16H27N3O2S/c1-13-18-14(12-22-13)4-2-5-16(20)19-9-6-15(7-10-19)21-11-3-8-17/h12,15H,2-11,17H2,1H3
InChIKeyJKJQHWCPSWJLCV-UHFFFAOYSA-N
MW325.48 g/mol
LogP2.13
Rot. Bonds8

About 1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one

1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one (PubChem CID 119662335) has the molecular formula C16H27N3O2S and a molecular weight of 325.48 g/mol. Its IUPAC name is 1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one
PubChem CID119662335
Molecular FormulaC16H27N3O2S
Molecular Weight325.48 g/mol
Exact Mass325.18
IUPAC Name1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one
SMILESCc1nc(CCCC(=O)N2CCC(OCCCN)CC2)cs1
InChIInChI=1S/C16H27N3O2S/c1-13-18-14(12-22-13)4-2-5-16(20)19-9-6-15(7-10-19)21-11-3-8-17/h12,15H,2-11,17H2,1H3
InChIKeyJKJQHWCPSWJLCV-UHFFFAOYSA-N
XLogP2.13
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxypiperidin-1-yl)-3-(2-methyl-1,3-thiazol-4-yl)propan-1-one
CID 71931491
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-ethyl-1,3-thiazol-4-yl)ethanone
CID 119662595
1-(3-aminopiperidin-1-yl)-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one
CID 119378285
1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one
CID 124691638
[4-(3-aminopropoxy)piperidin-1-yl]-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone;dihydrochloride
CID 119663690
(1R,6S,7S)-3-[4-(2-methyl-1,3-thiazol-4-yl)butanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
CID 166254800
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 119662769
1-[4-(3-aminopropoxy)piperidin-1-yl]-5-methylsulfanylpentan-1-one;hydrochloride
CID 119662263
1-[4-(3-aminopropoxy)piperidin-1-yl]-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride
CID 119662784
1-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one
CID 96529429
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methylsulfanylpropan-1-one;hydrochloride
CID 119664051
1-(3,5-dimethylpiperazin-1-yl)-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one
CID 119564329

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one?
The IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one (CID 119662335) is 1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one.
What is the SMILES notation for 1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one?
The canonical SMILES for 1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one is Cc1nc(CCCC(=O)N2CCC(OCCCN)CC2)cs1.
What is the InChIKey of 1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one?
The InChIKey is JKJQHWCPSWJLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2S/c1-13-18-14(12-22-13)4-2-5-16(20)19-9-6-15(7-10-19)21-11-3-8-17/h12,15H,2-11,17H2,1H3.
What are the key properties of 1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one?
1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one has a molecular weight of 325.48 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one is sourced from PubChem (CID 119662335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).