[4-(3-aminopropoxy)piperidin-1-yl]-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone;dihydrochloride

C20H29Cl2N3O3S — CID 119663690

IUPAC[4-(3-aminopropoxy)piperidin-1-yl]-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone;dihydrochloride
SMILESCc1nc(COc2cccc(C(=O)N3CCC(OCCCN)CC3)c2)cs1.Cl.Cl
InChIInChI=1S/C20H27N3O3S.2ClH/c1-15-22-17(14-27-15)13-26-19-5-2-4-16(12-19)20(24)23-9-6-18(7-10-23)25-11-3-8-21;;/h2,4-5,12,14,18H,3,6-11,13,21H2,1H3;2*1H
InChIKeyAFCNIIBZYYSELR-UHFFFAOYSA-N
MW462.44 g/mol
LogP3.84
Rot. Bonds8

About [4-(3-aminopropoxy)piperidin-1-yl]-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone;dihydrochloride

[4-(3-aminopropoxy)piperidin-1-yl]-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone;dihydrochloride (PubChem CID 119663690) has the molecular formula C20H29Cl2N3O3S and a molecular weight of 462.44 g/mol. Its IUPAC name is [4-(3-aminopropoxy)piperidin-1-yl]-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone;dihydrochloride.

Molecular Properties

Compound Name[4-(3-aminopropoxy)piperidin-1-yl]-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone;dihydrochloride
PubChem CID119663690
Molecular FormulaC20H29Cl2N3O3S
Molecular Weight462.44 g/mol
Exact Mass461.13
IUPAC Name[4-(3-aminopropoxy)piperidin-1-yl]-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone;dihydrochloride
SMILESCc1nc(COc2cccc(C(=O)N3CCC(OCCCN)CC3)c2)cs1.Cl.Cl
InChIInChI=1S/C20H27N3O3S.2ClH/c1-15-22-17(14-27-15)13-26-19-5-2-4-16(12-19)20(24)23-9-6-18(7-10-23)25-11-3-8-21;;/h2,4-5,12,14,18H,3,6-11,13,21H2,1H3;2*1H
InChIKeyAFCNIIBZYYSELR-UHFFFAOYSA-N
XLogP3.84
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.44
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-aminopropoxy)piperidin-1-yl]-[3-[(3-methylphenyl)methoxy]phenyl]methanone
CID 119664072
(4-amino-3,3-dimethylpiperidin-1-yl)-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone
CID 120814742
[(3S)-3-aminopiperidin-1-yl]-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone
CID 124628209
[4-(3-aminopropoxy)piperidin-1-yl]-[3-[(3-fluorophenoxy)methyl]phenyl]methanone;hydrochloride
CID 119663088
(3R)-1-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoyl]piperidine-3-carboxylic acid
CID 124574822
[4-[(5S)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl]-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone
CID 95778296
N-(1-acetylpiperidin-4-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 46657248
5-methyl-1-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoyl]piperidine-3-carboxylic acid
CID 122117926
[4-(3-aminopropoxy)piperidin-1-yl]-(3-iodophenyl)methanone;hydrochloride
CID 119661929
[4-(3-aminopropoxy)piperidin-1-yl]-[3-(oxolan-2-ylmethoxy)phenyl]methanone
CID 119662009
1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one
CID 119662335
[4-(3-aminopropoxy)piperidin-1-yl]-(3-bromophenyl)methanone
CID 79735516

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone;dihydrochloride?
The IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone;dihydrochloride (CID 119663690) is [4-(3-aminopropoxy)piperidin-1-yl]-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone;dihydrochloride.
What is the SMILES notation for [4-(3-aminopropoxy)piperidin-1-yl]-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone;dihydrochloride?
The canonical SMILES for [4-(3-aminopropoxy)piperidin-1-yl]-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone;dihydrochloride is Cc1nc(COc2cccc(C(=O)N3CCC(OCCCN)CC3)c2)cs1.Cl.Cl.
What is the InChIKey of [4-(3-aminopropoxy)piperidin-1-yl]-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone;dihydrochloride?
The InChIKey is AFCNIIBZYYSELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S.2ClH/c1-15-22-17(14-27-15)13-26-19-5-2-4-16(12-19)20(24)23-9-6-18(7-10-23)25-11-3-8-21;;/h2,4-5,12,14,18H,3,6-11,13,21H2,1H3;2*1H.
What are the key properties of [4-(3-aminopropoxy)piperidin-1-yl]-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone;dihydrochloride?
[4-(3-aminopropoxy)piperidin-1-yl]-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone;dihydrochloride has a molecular weight of 462.44 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminopropoxy)piperidin-1-yl]-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone;dihydrochloride is sourced from PubChem (CID 119663690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).