N-[(3-fluorophenyl)methyl]-N-methyl-1-[(2-methyl-1,2λ4-dithia-3-azacyclopenta-2,4-dien-5-yl)methyl]piperidin-4-amine

C17H24FN3S2 — CID 137497020

IUPACN-[(3-fluorophenyl)methyl]-N-methyl-1-[(2-methyl-1,2λ4-dithia-3-azacyclopenta-2,4-dien-5-yl)methyl]piperidin-4-amine
SMILESCN(Cc1cccc(F)c1)C1CCN(CC2=CN=S(C)S2)CC1
InChIInChI=1S/C17H24FN3S2/c1-20(12-14-4-3-5-15(18)10-14)16-6-8-21(9-7-16)13-17-11-19-23(2)22-17/h3-5,10-11,16H,6-9,12-13H2,1-2H3
InChIKeyIDQDVTPBOWFASG-UHFFFAOYSA-N
MW353.53 g/mol
LogP3.66
Rot. Bonds5

About N-[(3-fluorophenyl)methyl]-N-methyl-1-[(2-methyl-1,2λ4-dithia-3-azacyclopenta-2,4-dien-5-yl)methyl]piperidin-4-amine

N-[(3-fluorophenyl)methyl]-N-methyl-1-[(2-methyl-1,2λ4-dithia-3-azacyclopenta-2,4-dien-5-yl)methyl]piperidin-4-amine (PubChem CID 137497020) has the molecular formula C17H24FN3S2 and a molecular weight of 353.53 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-N-methyl-1-[(2-methyl-1,2λ4-dithia-3-azacyclopenta-2,4-dien-5-yl)methyl]piperidin-4-amine.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-N-methyl-1-[(2-methyl-1,2λ4-dithia-3-azacyclopenta-2,4-dien-5-yl)methyl]piperidin-4-amine
PubChem CID137497020
Molecular FormulaC17H24FN3S2
Molecular Weight353.53 g/mol
Exact Mass353.14
IUPAC NameN-[(3-fluorophenyl)methyl]-N-methyl-1-[(2-methyl-1,2λ4-dithia-3-azacyclopenta-2,4-dien-5-yl)methyl]piperidin-4-amine
SMILESCN(Cc1cccc(F)c1)C1CCN(CC2=CN=S(C)S2)CC1
InChIInChI=1S/C17H24FN3S2/c1-20(12-14-4-3-5-15(18)10-14)16-6-8-21(9-7-16)13-17-11-19-23(2)22-17/h3-5,10-11,16H,6-9,12-13H2,1-2H3
InChIKeyIDQDVTPBOWFASG-UHFFFAOYSA-N
XLogP3.66
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.53
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-1-[(4-fluorophenyl)methyl]-N-methylpiperidin-4-amine
CID 754317
N-(1,2-benzoxazol-3-ylmethyl)-1-[(3-fluorophenyl)methyl]-N-methylpiperidin-4-amine
CID 171329070
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 71844487
1-[(3-fluorophenyl)methylsulfonyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 56586816
N-benzyl-1-[(2-fluorophenyl)methyl]-N-methylpiperidin-4-amine
CID 754214
N-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-N-methylcyclobutanecarboxamide
CID 171335916
N-(4-fluorophenyl)-N-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]acetamide
CID 46047957
N-methyl-N-[(3-methylphenyl)methyl]-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-amine
CID 142172999
1-(1-benzylpiperidin-4-yl)-4-[(3-fluorophenyl)methyl]piperazine
CID 1361233
N-[(3-fluorophenyl)methyl]-N,2-dimethyl-2-piperazin-1-ylpropan-1-amine
CID 80551034
2-[(3-fluorophenyl)methyl-methylamino]cyclohexan-1-ol
CID 60714854
N-benzyl-1-[(4-chlorophenyl)methyl]-N-methylpiperidin-4-amine
CID 806863

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-N-methyl-1-[(2-methyl-1,2λ4-dithia-3-azacyclopenta-2,4-dien-5-yl)methyl]piperidin-4-amine?
The IUPAC name of N-[(3-fluorophenyl)methyl]-N-methyl-1-[(2-methyl-1,2λ4-dithia-3-azacyclopenta-2,4-dien-5-yl)methyl]piperidin-4-amine (CID 137497020) is N-[(3-fluorophenyl)methyl]-N-methyl-1-[(2-methyl-1,2λ4-dithia-3-azacyclopenta-2,4-dien-5-yl)methyl]piperidin-4-amine.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-N-methyl-1-[(2-methyl-1,2λ4-dithia-3-azacyclopenta-2,4-dien-5-yl)methyl]piperidin-4-amine?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-N-methyl-1-[(2-methyl-1,2λ4-dithia-3-azacyclopenta-2,4-dien-5-yl)methyl]piperidin-4-amine is CN(Cc1cccc(F)c1)C1CCN(CC2=CN=S(C)S2)CC1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-N-methyl-1-[(2-methyl-1,2λ4-dithia-3-azacyclopenta-2,4-dien-5-yl)methyl]piperidin-4-amine?
The InChIKey is IDQDVTPBOWFASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3S2/c1-20(12-14-4-3-5-15(18)10-14)16-6-8-21(9-7-16)13-17-11-19-23(2)22-17/h3-5,10-11,16H,6-9,12-13H2,1-2H3.
What are the key properties of N-[(3-fluorophenyl)methyl]-N-methyl-1-[(2-methyl-1,2λ4-dithia-3-azacyclopenta-2,4-dien-5-yl)methyl]piperidin-4-amine?
N-[(3-fluorophenyl)methyl]-N-methyl-1-[(2-methyl-1,2λ4-dithia-3-azacyclopenta-2,4-dien-5-yl)methyl]piperidin-4-amine has a molecular weight of 353.53 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-N-methyl-1-[(2-methyl-1,2λ4-dithia-3-azacyclopenta-2,4-dien-5-yl)methyl]piperidin-4-amine is sourced from PubChem (CID 137497020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).