(Z)-N-[4-(aminomethyl)phenyl]-2-cyclopentyloxy-4-imino-3-piperazin-1-ylbut-2-enamide;methane;propane-2-thiol;dihydrate

C24H45N5O4S — CID 145478845

IUPAC(Z)-N-[4-(aminomethyl)phenyl]-2-cyclopentyloxy-4-imino-3-piperazin-1-ylbut-2-enamide;methane;propane-2-thiol;dihydrate
SMILESC.CC(C)S.O.O.[H]/N=C/C(=C(/OC1CCCC1)C(=O)Nc1ccc(CN)cc1)N1CCNCC1
InChIInChI=1S/C20H29N5O2.C3H8S.CH4.2H2O/c21-13-15-5-7-16(8-6-15)24-20(26)19(27-17-3-1-2-4-17)18(14-22)25-11-9-23-10-12-25;1-3(2)4;;;/h5-8,14,17,22-23H,1-4,9-13,21H2,(H,24,26);3-4H,1-2H3;1H4;2*1H2/b19-18-,22-14+;;;;
InChIKeyRWACJNFDJJMAPV-GPBWQQTGSA-N
MW499.72 g/mol
LogP2.12
Rot. Bonds7

About (Z)-N-[4-(aminomethyl)phenyl]-2-cyclopentyloxy-4-imino-3-piperazin-1-ylbut-2-enamide;methane;propane-2-thiol;dihydrate

(Z)-N-[4-(aminomethyl)phenyl]-2-cyclopentyloxy-4-imino-3-piperazin-1-ylbut-2-enamide;methane;propane-2-thiol;dihydrate (PubChem CID 145478845) has the molecular formula C24H45N5O4S and a molecular weight of 499.72 g/mol. Its IUPAC name is (Z)-N-[4-(aminomethyl)phenyl]-2-cyclopentyloxy-4-imino-3-piperazin-1-ylbut-2-enamide;methane;propane-2-thiol;dihydrate.

Molecular Properties

Compound Name(Z)-N-[4-(aminomethyl)phenyl]-2-cyclopentyloxy-4-imino-3-piperazin-1-ylbut-2-enamide;methane;propane-2-thiol;dihydrate
PubChem CID145478845
Molecular FormulaC24H45N5O4S
Molecular Weight499.72 g/mol
Exact Mass499.32
IUPAC Name(Z)-N-[4-(aminomethyl)phenyl]-2-cyclopentyloxy-4-imino-3-piperazin-1-ylbut-2-enamide;methane;propane-2-thiol;dihydrate
SMILESC.CC(C)S.O.O.[H]/N=C/C(=C(/OC1CCCC1)C(=O)Nc1ccc(CN)cc1)N1CCNCC1
InChIInChI=1S/C20H29N5O2.C3H8S.CH4.2H2O/c21-13-15-5-7-16(8-6-15)24-20(26)19(27-17-3-1-2-4-17)18(14-22)25-11-9-23-10-12-25;1-3(2)4;;;/h5-8,14,17,22-23H,1-4,9-13,21H2,(H,24,26);3-4H,1-2H3;1H4;2*1H2/b19-18-,22-14+;;;;
InChIKeyRWACJNFDJJMAPV-GPBWQQTGSA-N
XLogP2.12
TPSA166.47 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.72
LogP ≤ 52.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(4-chlorophenyl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-3-piperazin-1-ylbut-2-enamide
CID 142829812
[(Z)-3-cyclopentyloxy-4-(5-fluoro-2-methylanilino)-4-oxo-2-piperazin-1-ylbut-2-enylidene]azanium
CID 145478405
(Z)-2-bromo-N-(4-fluorophenyl)-4-imino-3-(4-propan-2-ylsulfonylpiperazin-1-yl)but-2-enamide
CID 145478721
(Z)-3-[3-aminopropyl(methyl)amino]-2-cyclopentyloxy-N-(3,5-difluorophenyl)-4-iminobut-2-enamide;ethane
CID 145478242
N-[4-(aminomethyl)phenyl]-2-(4-methoxypiperidin-1-yl)propanamide
CID 43372637
N-[4-(aminomethyl)phenyl]-3-cyclopentyloxypropanamide
CID 16788868
(Z)-3-(4-acetylpiperazin-1-yl)-2-[4-(4-hydroxyphenyl)phenoxy]-4-imino-N-(4-methylphenyl)but-2-enamide
CID 142829841
N-[4-(aminomethyl)phenyl]-4-methylpiperidine-1-carboxamide
CID 43133019
cyclopentyl 2-[4-(aminomethyl)phenyl]acetate
CID 174631265
N-[4-(aminomethyl)phenyl]-2-(4-propan-2-ylpiperidin-1-yl)acetamide
CID 103494265
4-(aminomethyl)-N-[4-(cyclopentyloxymethyl)phenyl]benzamide
CID 119330109
2-(1,4-diazepan-1-yl)-2-oxo-N-(4-propan-2-ylphenyl)acetamide
CID 43327510

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[4-(aminomethyl)phenyl]-2-cyclopentyloxy-4-imino-3-piperazin-1-ylbut-2-enamide;methane;propane-2-thiol;dihydrate?
The IUPAC name of (Z)-N-[4-(aminomethyl)phenyl]-2-cyclopentyloxy-4-imino-3-piperazin-1-ylbut-2-enamide;methane;propane-2-thiol;dihydrate (CID 145478845) is (Z)-N-[4-(aminomethyl)phenyl]-2-cyclopentyloxy-4-imino-3-piperazin-1-ylbut-2-enamide;methane;propane-2-thiol;dihydrate.
What is the SMILES notation for (Z)-N-[4-(aminomethyl)phenyl]-2-cyclopentyloxy-4-imino-3-piperazin-1-ylbut-2-enamide;methane;propane-2-thiol;dihydrate?
The canonical SMILES for (Z)-N-[4-(aminomethyl)phenyl]-2-cyclopentyloxy-4-imino-3-piperazin-1-ylbut-2-enamide;methane;propane-2-thiol;dihydrate is C.CC(C)S.O.O.[H]/N=C/C(=C(/OC1CCCC1)C(=O)Nc1ccc(CN)cc1)N1CCNCC1.
What is the InChIKey of (Z)-N-[4-(aminomethyl)phenyl]-2-cyclopentyloxy-4-imino-3-piperazin-1-ylbut-2-enamide;methane;propane-2-thiol;dihydrate?
The InChIKey is RWACJNFDJJMAPV-GPBWQQTGSA-N. The full InChI is InChI=1S/C20H29N5O2.C3H8S.CH4.2H2O/c21-13-15-5-7-16(8-6-15)24-20(26)19(27-17-3-1-2-4-17)18(14-22)25-11-9-23-10-12-25;1-3(2)4;;;/h5-8,14,17,22-23H,1-4,9-13,21H2,(H,24,26);3-4H,1-2H3;1H4;2*1H2/b19-18-,22-14+;;;;.
What are the key properties of (Z)-N-[4-(aminomethyl)phenyl]-2-cyclopentyloxy-4-imino-3-piperazin-1-ylbut-2-enamide;methane;propane-2-thiol;dihydrate?
(Z)-N-[4-(aminomethyl)phenyl]-2-cyclopentyloxy-4-imino-3-piperazin-1-ylbut-2-enamide;methane;propane-2-thiol;dihydrate has a molecular weight of 499.72 g/mol, XLogP of 2.12, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[4-(aminomethyl)phenyl]-2-cyclopentyloxy-4-imino-3-piperazin-1-ylbut-2-enamide;methane;propane-2-thiol;dihydrate is sourced from PubChem (CID 145478845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).