benzene;(E)-3-[4-[[4-[(cyclopropylamino)methyl]piperidin-1-yl]methyl]phenyl]-N-methyl-N-methylsulfanylprop-2-enamide

C27H37N3OS — CID 145307580

IUPACbenzene;(E)-3-[4-[[4-[(cyclopropylamino)methyl]piperidin-1-yl]methyl]phenyl]-N-methyl-N-methylsulfanylprop-2-enamide
SMILESCSN(C)C(=O)/C=C/c1ccc(CN2CCC(CNC3CC3)CC2)cc1.c1ccccc1
InChIInChI=1S/C21H31N3OS.C6H6/c1-23(26-2)21(25)10-7-17-3-5-19(6-4-17)16-24-13-11-18(12-14-24)15-22-20-8-9-20;1-2-4-6-5-3-1/h3-7,10,18,20,22H,8-9,11-16H2,1-2H3;1-6H/b10-7+;
InChIKeyUGGWIJDTCYMDDB-HCUGZAAXSA-N
MW451.68 g/mol
LogP5.09
Rot. Bonds8

About benzene;(E)-3-[4-[[4-[(cyclopropylamino)methyl]piperidin-1-yl]methyl]phenyl]-N-methyl-N-methylsulfanylprop-2-enamide

benzene;(E)-3-[4-[[4-[(cyclopropylamino)methyl]piperidin-1-yl]methyl]phenyl]-N-methyl-N-methylsulfanylprop-2-enamide (PubChem CID 145307580) has the molecular formula C27H37N3OS and a molecular weight of 451.68 g/mol. Its IUPAC name is benzene;(E)-3-[4-[[4-[(cyclopropylamino)methyl]piperidin-1-yl]methyl]phenyl]-N-methyl-N-methylsulfanylprop-2-enamide.

Molecular Properties

Compound Namebenzene;(E)-3-[4-[[4-[(cyclopropylamino)methyl]piperidin-1-yl]methyl]phenyl]-N-methyl-N-methylsulfanylprop-2-enamide
PubChem CID145307580
Molecular FormulaC27H37N3OS
Molecular Weight451.68 g/mol
Exact Mass451.27
IUPAC Namebenzene;(E)-3-[4-[[4-[(cyclopropylamino)methyl]piperidin-1-yl]methyl]phenyl]-N-methyl-N-methylsulfanylprop-2-enamide
SMILESCSN(C)C(=O)/C=C/c1ccc(CN2CCC(CNC3CC3)CC2)cc1.c1ccccc1
InChIInChI=1S/C21H31N3OS.C6H6/c1-23(26-2)21(25)10-7-17-3-5-19(6-4-17)16-24-13-11-18(12-14-24)15-22-20-8-9-20;1-2-4-6-5-3-1/h3-7,10,18,20,22H,8-9,11-16H2,1-2H3;1-6H/b10-7+;
InChIKeyUGGWIJDTCYMDDB-HCUGZAAXSA-N
XLogP5.09
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.68
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzene;(E)-3-[4-[[4-[(cyclopropylamino)methyl]piperidin-1-yl]methyl]phenyl]-N-methyl-N-methylsulfanylprop-2-enamide with MolForge

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Related Compounds

N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methyl-3-phenylprop-2-enamide
CID 56983782
3-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 76908171
N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine
CID 62593278
(E)-3-[4-[(1-benzylpiperidin-4-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
CID 175172599
(E)-N-(benzenesulfonyl)-3-[4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide;dihydrochloride
CID 129098226
methyl (E)-3-[4-[(4-formylpiperidin-1-yl)methyl]phenyl]prop-2-enoate
CID 129121262
(E)-N-methoxy-3-[4-[[4-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide
CID 161083592
tert-butyl N-[1-[[4-[(E)-2-phenylethenyl]phenyl]methyl]piperidin-4-yl]carbamate
CID 129121860
1-benzyl-N-[[4-(2-phenylethenyl)phenyl]methyl]piperidin-4-amine
CID 70166037
1-benzyl-N-[[4-[(E)-2-phenylethenyl]phenyl]methyl]piperidin-4-amine
CID 10177971
3-[4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76909265
methyl (E)-3-[4-[[4-(1-oxo-3,4-dihydroisoquinolin-2-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoate
CID 67051197

Frequently Asked Questions

What is the IUPAC name of benzene;(E)-3-[4-[[4-[(cyclopropylamino)methyl]piperidin-1-yl]methyl]phenyl]-N-methyl-N-methylsulfanylprop-2-enamide?
The IUPAC name of benzene;(E)-3-[4-[[4-[(cyclopropylamino)methyl]piperidin-1-yl]methyl]phenyl]-N-methyl-N-methylsulfanylprop-2-enamide (CID 145307580) is benzene;(E)-3-[4-[[4-[(cyclopropylamino)methyl]piperidin-1-yl]methyl]phenyl]-N-methyl-N-methylsulfanylprop-2-enamide.
What is the SMILES notation for benzene;(E)-3-[4-[[4-[(cyclopropylamino)methyl]piperidin-1-yl]methyl]phenyl]-N-methyl-N-methylsulfanylprop-2-enamide?
The canonical SMILES for benzene;(E)-3-[4-[[4-[(cyclopropylamino)methyl]piperidin-1-yl]methyl]phenyl]-N-methyl-N-methylsulfanylprop-2-enamide is CSN(C)C(=O)/C=C/c1ccc(CN2CCC(CNC3CC3)CC2)cc1.c1ccccc1.
What is the InChIKey of benzene;(E)-3-[4-[[4-[(cyclopropylamino)methyl]piperidin-1-yl]methyl]phenyl]-N-methyl-N-methylsulfanylprop-2-enamide?
The InChIKey is UGGWIJDTCYMDDB-HCUGZAAXSA-N. The full InChI is InChI=1S/C21H31N3OS.C6H6/c1-23(26-2)21(25)10-7-17-3-5-19(6-4-17)16-24-13-11-18(12-14-24)15-22-20-8-9-20;1-2-4-6-5-3-1/h3-7,10,18,20,22H,8-9,11-16H2,1-2H3;1-6H/b10-7+;.
What are the key properties of benzene;(E)-3-[4-[[4-[(cyclopropylamino)methyl]piperidin-1-yl]methyl]phenyl]-N-methyl-N-methylsulfanylprop-2-enamide?
benzene;(E)-3-[4-[[4-[(cyclopropylamino)methyl]piperidin-1-yl]methyl]phenyl]-N-methyl-N-methylsulfanylprop-2-enamide has a molecular weight of 451.68 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;(E)-3-[4-[[4-[(cyclopropylamino)methyl]piperidin-1-yl]methyl]phenyl]-N-methyl-N-methylsulfanylprop-2-enamide is sourced from PubChem (CID 145307580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).