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

C18H25N3O4S — CID 119622411

IUPAC[4-(cyclopropylmethylamino)piperidin-1-yl]-(4-methoxy-5-methylsulfanyl-2-nitrophenyl)methanone
SMILESCOc1cc([N+](=O)[O-])c(C(=O)N2CCC(NCC3CC3)CC2)cc1SC
InChIInChI=1S/C18H25N3O4S/c1-25-16-10-15(21(23)24)14(9-17(16)26-2)18(22)20-7-5-13(6-8-20)19-11-12-3-4-12/h9-10,12-13,19H,3-8,11H2,1-2H3
InChIKeyRYJMCHHRNAOLBT-UHFFFAOYSA-N
MW379.48 g/mol
LogP2.93
Rot. Bonds7

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

[4-(cyclopropylmethylamino)piperidin-1-yl]-(4-methoxy-5-methylsulfanyl-2-nitrophenyl)methanone (PubChem CID 119622411) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is [4-(cyclopropylmethylamino)piperidin-1-yl]-(4-methoxy-5-methylsulfanyl-2-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(cyclopropylmethylamino)piperidin-1-yl]-(4-methoxy-5-methylsulfanyl-2-nitrophenyl)methanone
PubChem CID119622411
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC Name[4-(cyclopropylmethylamino)piperidin-1-yl]-(4-methoxy-5-methylsulfanyl-2-nitrophenyl)methanone
SMILESCOc1cc([N+](=O)[O-])c(C(=O)N2CCC(NCC3CC3)CC2)cc1SC
InChIInChI=1S/C18H25N3O4S/c1-25-16-10-15(21(23)24)14(9-17(16)26-2)18(22)20-7-5-13(6-8-20)19-11-12-3-4-12/h9-10,12-13,19H,3-8,11H2,1-2H3
InChIKeyRYJMCHHRNAOLBT-UHFFFAOYSA-N
XLogP2.93
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[4-(cyclopropylmethylamino)piperidin-1-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone
CID 119622744
[4-(3-aminopropoxy)piperidin-1-yl]-(4-methoxy-5-methylsulfanyl-2-nitrophenyl)methanone
CID 119662203
[4-(cyclopropylmethylamino)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
CID 119625194
[4-(cyclopropylmethylamino)piperidin-1-yl]-(2-fluoro-4,5-dimethoxyphenyl)methanone
CID 119622033
(3S)-1-(4-methoxy-5-methylsulfanyl-2-nitrobenzoyl)piperidine-3-carboxylic acid
CID 119173879
[4-(cyclopropylmethylamino)piperidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone;hydrochloride
CID 119623457
(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
(4-ethoxy-5-methoxy-2-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543922
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(3-methoxy-4-nitrophenoxy)ethanone
CID 119622892
4-methoxy-5-methylsulfanyl-2-nitro-N-propan-2-ylbenzamide
CID 56824848
(4-bromo-3,5-dimethoxyphenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
CID 119621609

Frequently Asked Questions

What is the IUPAC name of [4-(cyclopropylmethylamino)piperidin-1-yl]-(4-methoxy-5-methylsulfanyl-2-nitrophenyl)methanone?
The IUPAC name of [4-(cyclopropylmethylamino)piperidin-1-yl]-(4-methoxy-5-methylsulfanyl-2-nitrophenyl)methanone (CID 119622411) is [4-(cyclopropylmethylamino)piperidin-1-yl]-(4-methoxy-5-methylsulfanyl-2-nitrophenyl)methanone.
What is the SMILES notation for [4-(cyclopropylmethylamino)piperidin-1-yl]-(4-methoxy-5-methylsulfanyl-2-nitrophenyl)methanone?
The canonical SMILES for [4-(cyclopropylmethylamino)piperidin-1-yl]-(4-methoxy-5-methylsulfanyl-2-nitrophenyl)methanone is COc1cc([N+](=O)[O-])c(C(=O)N2CCC(NCC3CC3)CC2)cc1SC.
What is the InChIKey of [4-(cyclopropylmethylamino)piperidin-1-yl]-(4-methoxy-5-methylsulfanyl-2-nitrophenyl)methanone?
The InChIKey is RYJMCHHRNAOLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-25-16-10-15(21(23)24)14(9-17(16)26-2)18(22)20-7-5-13(6-8-20)19-11-12-3-4-12/h9-10,12-13,19H,3-8,11H2,1-2H3.
What are the key properties of [4-(cyclopropylmethylamino)piperidin-1-yl]-(4-methoxy-5-methylsulfanyl-2-nitrophenyl)methanone?
[4-(cyclopropylmethylamino)piperidin-1-yl]-(4-methoxy-5-methylsulfanyl-2-nitrophenyl)methanone has a molecular weight of 379.48 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclopropylmethylamino)piperidin-1-yl]-(4-methoxy-5-methylsulfanyl-2-nitrophenyl)methanone is sourced from PubChem (CID 119622411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).