[4-(3-aminopropoxy)piperidin-1-yl]-(4-methoxy-5-methylsulfanyl-2-nitrophenyl)methanone

C17H25N3O5S — CID 119662203

IUPAC[4-(3-aminopropoxy)piperidin-1-yl]-(4-methoxy-5-methylsulfanyl-2-nitrophenyl)methanone
SMILESCOc1cc([N+](=O)[O-])c(C(=O)N2CCC(OCCCN)CC2)cc1SC
InChIInChI=1S/C17H25N3O5S/c1-24-15-11-14(20(22)23)13(10-16(15)26-2)17(21)19-7-4-12(5-8-19)25-9-3-6-18/h10-12H,3-9,18H2,1-2H3
InChIKeyLDKHFNCALAUPLW-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.30
Rot. Bonds8

About [4-(3-aminopropoxy)piperidin-1-yl]-(4-methoxy-5-methylsulfanyl-2-nitrophenyl)methanone

[4-(3-aminopropoxy)piperidin-1-yl]-(4-methoxy-5-methylsulfanyl-2-nitrophenyl)methanone (PubChem CID 119662203) has the molecular formula C17H25N3O5S and a molecular weight of 383.47 g/mol. Its IUPAC name is [4-(3-aminopropoxy)piperidin-1-yl]-(4-methoxy-5-methylsulfanyl-2-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(3-aminopropoxy)piperidin-1-yl]-(4-methoxy-5-methylsulfanyl-2-nitrophenyl)methanone
PubChem CID119662203
Molecular FormulaC17H25N3O5S
Molecular Weight383.47 g/mol
Exact Mass383.15
IUPAC Name[4-(3-aminopropoxy)piperidin-1-yl]-(4-methoxy-5-methylsulfanyl-2-nitrophenyl)methanone
SMILESCOc1cc([N+](=O)[O-])c(C(=O)N2CCC(OCCCN)CC2)cc1SC
InChIInChI=1S/C17H25N3O5S/c1-24-15-11-14(20(22)23)13(10-16(15)26-2)17(21)19-7-4-12(5-8-19)25-9-3-6-18/h10-12H,3-9,18H2,1-2H3
InChIKeyLDKHFNCALAUPLW-UHFFFAOYSA-N
XLogP2.30
TPSA107.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-aminopropoxy)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 119663992
[4-(cyclopropylmethylamino)piperidin-1-yl]-(4-methoxy-5-methylsulfanyl-2-nitrophenyl)methanone
CID 119622411
[4-(3-aminopropoxy)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
CID 119664488
[4-(3-aminopropoxy)piperidin-1-yl]-(4-bromo-2-nitrophenyl)methanone;hydrochloride
CID 119661870
(3S)-1-(4-methoxy-5-methylsulfanyl-2-nitrobenzoyl)piperidine-3-carboxylic acid
CID 119173879
[4-(3-aminopropoxy)piperidin-1-yl]-(5-fluoro-2-methoxyphenyl)methanone;hydrochloride
CID 119664484
[4-(3-aminopropoxy)piperidin-1-yl]-(4-bromo-2-methoxyphenyl)methanone
CID 119663049
(3R,4R)-4-cyclopropyl-1-(4-methoxy-5-methylsulfanyl-2-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 120978678
[(3R)-3-aminopyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride
CID 119412224
[3-(2-aminoethyl)piperidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 120727774
[3-(aminomethyl)pyrrolidin-1-yl]-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]methanone;hydrochloride
CID 119484805
1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-4-carboxamide
CID 32978677

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-(4-methoxy-5-methylsulfanyl-2-nitrophenyl)methanone?
The IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-(4-methoxy-5-methylsulfanyl-2-nitrophenyl)methanone (CID 119662203) is [4-(3-aminopropoxy)piperidin-1-yl]-(4-methoxy-5-methylsulfanyl-2-nitrophenyl)methanone.
What is the SMILES notation for [4-(3-aminopropoxy)piperidin-1-yl]-(4-methoxy-5-methylsulfanyl-2-nitrophenyl)methanone?
The canonical SMILES for [4-(3-aminopropoxy)piperidin-1-yl]-(4-methoxy-5-methylsulfanyl-2-nitrophenyl)methanone is COc1cc([N+](=O)[O-])c(C(=O)N2CCC(OCCCN)CC2)cc1SC.
What is the InChIKey of [4-(3-aminopropoxy)piperidin-1-yl]-(4-methoxy-5-methylsulfanyl-2-nitrophenyl)methanone?
The InChIKey is LDKHFNCALAUPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O5S/c1-24-15-11-14(20(22)23)13(10-16(15)26-2)17(21)19-7-4-12(5-8-19)25-9-3-6-18/h10-12H,3-9,18H2,1-2H3.
What are the key properties of [4-(3-aminopropoxy)piperidin-1-yl]-(4-methoxy-5-methylsulfanyl-2-nitrophenyl)methanone?
[4-(3-aminopropoxy)piperidin-1-yl]-(4-methoxy-5-methylsulfanyl-2-nitrophenyl)methanone has a molecular weight of 383.47 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminopropoxy)piperidin-1-yl]-(4-methoxy-5-methylsulfanyl-2-nitrophenyl)methanone is sourced from PubChem (CID 119662203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).