[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(4-nitrophenoxy)piperidin-1-yl]methanone

C16H18N4O4S — CID 119802695

IUPAC[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(4-nitrophenoxy)piperidin-1-yl]methanone
SMILESNCc1nc(C(=O)N2CCC(Oc3ccc([N+](=O)[O-])cc3)CC2)cs1
InChIInChI=1S/C16H18N4O4S/c17-9-15-18-14(10-25-15)16(21)19-7-5-13(6-8-19)24-12-3-1-11(2-4-12)20(22)23/h1-4,10,13H,5-9,17H2
InChIKeyBDMVPKRYLGSXRB-UHFFFAOYSA-N
MW362.41 g/mol
LogP2.19
Rot. Bonds5

About [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(4-nitrophenoxy)piperidin-1-yl]methanone

[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(4-nitrophenoxy)piperidin-1-yl]methanone (PubChem CID 119802695) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(4-nitrophenoxy)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(4-nitrophenoxy)piperidin-1-yl]methanone
PubChem CID119802695
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(4-nitrophenoxy)piperidin-1-yl]methanone
SMILESNCc1nc(C(=O)N2CCC(Oc3ccc([N+](=O)[O-])cc3)CC2)cs1
InChIInChI=1S/C16H18N4O4S/c17-9-15-18-14(10-25-15)16(21)19-7-5-13(6-8-19)24-12-3-1-11(2-4-12)20(22)23/h1-4,10,13H,5-9,17H2
InChIKeyBDMVPKRYLGSXRB-UHFFFAOYSA-N
XLogP2.19
TPSA111.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(4-fluorophenoxy)piperidin-1-yl]methanone;hydrochloride
CID 119758493
[2-(aminomethyl)-1,3-thiazol-4-yl]-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methanone;hydrochloride
CID 119815621
[2-(aminomethyl)-1,3-thiazol-4-yl]-(4-ethoxypiperidin-1-yl)methanone
CID 66375737
[2-(aminomethyl)-1,3-thiazol-4-yl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103532978
(2S)-2-amino-1-[4-(4-nitrophenoxy)piperidin-1-yl]propan-1-one
CID 119334478
[2-(aminomethyl)-1,3-thiazol-4-yl]-(4-ethenylpiperidin-1-yl)methanone
CID 119783247
[2-(aminomethyl)-1,3-thiazol-4-yl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 66379644
2-amino-3-methyl-1-[4-(4-nitrophenoxy)piperidin-1-yl]pentan-1-one
CID 119802701
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(cyclopropylmethyl)piperazin-1-yl]methanone;dihydrochloride
CID 119855927
1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-N-methylpiperidine-4-carboxamide
CID 66375876
[2-(aminomethyl)-1,3-thiazol-4-yl]-morpholin-4-ylmethanone
CID 66376431
[2-(aminomethyl)-1,3-thiazol-4-yl]-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 107220790

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(4-nitrophenoxy)piperidin-1-yl]methanone?
The IUPAC name of [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(4-nitrophenoxy)piperidin-1-yl]methanone (CID 119802695) is [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(4-nitrophenoxy)piperidin-1-yl]methanone.
What is the SMILES notation for [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(4-nitrophenoxy)piperidin-1-yl]methanone?
The canonical SMILES for [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(4-nitrophenoxy)piperidin-1-yl]methanone is NCc1nc(C(=O)N2CCC(Oc3ccc([N+](=O)[O-])cc3)CC2)cs1.
What is the InChIKey of [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(4-nitrophenoxy)piperidin-1-yl]methanone?
The InChIKey is BDMVPKRYLGSXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S/c17-9-15-18-14(10-25-15)16(21)19-7-5-13(6-8-19)24-12-3-1-11(2-4-12)20(22)23/h1-4,10,13H,5-9,17H2.
What are the key properties of [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(4-nitrophenoxy)piperidin-1-yl]methanone?
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(4-nitrophenoxy)piperidin-1-yl]methanone has a molecular weight of 362.41 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(4-nitrophenoxy)piperidin-1-yl]methanone is sourced from PubChem (CID 119802695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).