(Z)-1-amino-N-[2-[4-[(5-bromo-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]-2-(ethoxymethyl)phenyl]phenyl]sulfanyl-3-hydroxy-2-methylbut-2-en-1-imine oxide

C30H34BrN5O3S — CID 170592216

IUPAC(Z)-1-amino-N-[2-[4-[(5-bromo-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]-2-(ethoxymethyl)phenyl]phenyl]sulfanyl-3-hydroxy-2-methylbut-2-en-1-imine oxide
SMILESCCCc1nc2ccc(Br)nc2n1Cc1ccc(-c2ccccc2S/[N+]([O-])=C(N)\C(C)=C(\C)O)c(COCC)c1
InChIInChI=1S/C30H34BrN5O3S/c1-5-9-28-33-25-14-15-27(31)34-30(25)35(28)17-21-12-13-23(22(16-21)18-39-6-2)24-10-7-8-11-26(24)40-36(38)29(32)19(3)20(4)37/h7-8,10-16,37H,5-6,9,17-18,32H2,1-4H3/b20-19-,36-29+
InChIKeyQOCPMXRRPRMXCN-PATNGQCYSA-N
MW624.61 g/mol
LogP7.12
Rot. Bonds11

About (Z)-1-amino-N-[2-[4-[(5-bromo-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]-2-(ethoxymethyl)phenyl]phenyl]sulfanyl-3-hydroxy-2-methylbut-2-en-1-imine oxide

(Z)-1-amino-N-[2-[4-[(5-bromo-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]-2-(ethoxymethyl)phenyl]phenyl]sulfanyl-3-hydroxy-2-methylbut-2-en-1-imine oxide (PubChem CID 170592216) has the molecular formula C30H34BrN5O3S and a molecular weight of 624.61 g/mol. Its IUPAC name is (Z)-1-amino-N-[2-[4-[(5-bromo-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]-2-(ethoxymethyl)phenyl]phenyl]sulfanyl-3-hydroxy-2-methylbut-2-en-1-imine oxide.

Molecular Properties

Compound Name(Z)-1-amino-N-[2-[4-[(5-bromo-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]-2-(ethoxymethyl)phenyl]phenyl]sulfanyl-3-hydroxy-2-methylbut-2-en-1-imine oxide
PubChem CID170592216
Molecular FormulaC30H34BrN5O3S
Molecular Weight624.61 g/mol
Exact Mass623.16
IUPAC Name(Z)-1-amino-N-[2-[4-[(5-bromo-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]-2-(ethoxymethyl)phenyl]phenyl]sulfanyl-3-hydroxy-2-methylbut-2-en-1-imine oxide
SMILESCCCc1nc2ccc(Br)nc2n1Cc1ccc(-c2ccccc2S/[N+]([O-])=C(N)\C(C)=C(\C)O)c(COCC)c1
InChIInChI=1S/C30H34BrN5O3S/c1-5-9-28-33-25-14-15-27(31)34-30(25)35(28)17-21-12-13-23(22(16-21)18-39-6-2)24-10-7-8-11-26(24)40-36(38)29(32)19(3)20(4)37/h7-8,10-16,37H,5-6,9,17-18,32H2,1-4H3/b20-19-,36-29+
InChIKeyQOCPMXRRPRMXCN-PATNGQCYSA-N
XLogP7.12
TPSA112.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.61
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-1-amino-N-[2-[4-[(5-bromo-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]-2-(ethoxymethyl)phenyl]phenyl]sulfanyl-3-hydroxy-2-methylbut-2-en-1-imine oxide with MolForge

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Related Compounds

(Z)-1-amino-N-[2-[2-(ethoxymethyl)-4-formylphenyl]phenyl]sulfanyl-3-hydroxy-2-methylbut-2-en-1-imine oxide
CID 170592358
[3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-hydroxyamino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-2-propylimidazo[4,5-b]pyridin-5-yl]methanol
CID 170592334
2-[4-[[5-(cyanomethyl)-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-(methoxymethyl)benzenesulfonamide
CID 170353612
N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[5-(morpholin-4-ylmethyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzenesulfonamide
CID 170413576
N-[2-[2-(ethoxymethyl)-4-[[5-(piperidin-4-ylamino)-2-propylimidazo[4,5-b]pyridin-1-yl]methyl]phenyl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine
CID 170592018
1-[6-[(2-propylbenzimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]ethanol
CID 67211351
1-[(3,4-difluorophenyl)methyl]-2-propylbenzimidazole
CID 115571780
2-butyl-3-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)amino]sulfanylphenyl]-3-(ethoxymethyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one;ethane
CID 170592144
1-[(3-bromophenyl)methyl]-2-propylbenzimidazole
CID 115569313
ethyl 4-[[5-[hydroxy(phenyl)methyl]-2-propylbenzimidazol-1-yl]methyl]benzoate
CID 15546117
1-benzyl-2-propylbenzimidazole
CID 764560
2-[4-[(5,7-dibenzoyl-6-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid
CID 19102920

Frequently Asked Questions

What is the IUPAC name of (Z)-1-amino-N-[2-[4-[(5-bromo-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]-2-(ethoxymethyl)phenyl]phenyl]sulfanyl-3-hydroxy-2-methylbut-2-en-1-imine oxide?
The IUPAC name of (Z)-1-amino-N-[2-[4-[(5-bromo-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]-2-(ethoxymethyl)phenyl]phenyl]sulfanyl-3-hydroxy-2-methylbut-2-en-1-imine oxide (CID 170592216) is (Z)-1-amino-N-[2-[4-[(5-bromo-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]-2-(ethoxymethyl)phenyl]phenyl]sulfanyl-3-hydroxy-2-methylbut-2-en-1-imine oxide.
What is the SMILES notation for (Z)-1-amino-N-[2-[4-[(5-bromo-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]-2-(ethoxymethyl)phenyl]phenyl]sulfanyl-3-hydroxy-2-methylbut-2-en-1-imine oxide?
The canonical SMILES for (Z)-1-amino-N-[2-[4-[(5-bromo-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]-2-(ethoxymethyl)phenyl]phenyl]sulfanyl-3-hydroxy-2-methylbut-2-en-1-imine oxide is CCCc1nc2ccc(Br)nc2n1Cc1ccc(-c2ccccc2S/[N+]([O-])=C(N)\C(C)=C(\C)O)c(COCC)c1.
What is the InChIKey of (Z)-1-amino-N-[2-[4-[(5-bromo-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]-2-(ethoxymethyl)phenyl]phenyl]sulfanyl-3-hydroxy-2-methylbut-2-en-1-imine oxide?
The InChIKey is QOCPMXRRPRMXCN-PATNGQCYSA-N. The full InChI is InChI=1S/C30H34BrN5O3S/c1-5-9-28-33-25-14-15-27(31)34-30(25)35(28)17-21-12-13-23(22(16-21)18-39-6-2)24-10-7-8-11-26(24)40-36(38)29(32)19(3)20(4)37/h7-8,10-16,37H,5-6,9,17-18,32H2,1-4H3/b20-19-,36-29+.
What are the key properties of (Z)-1-amino-N-[2-[4-[(5-bromo-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]-2-(ethoxymethyl)phenyl]phenyl]sulfanyl-3-hydroxy-2-methylbut-2-en-1-imine oxide?
(Z)-1-amino-N-[2-[4-[(5-bromo-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]-2-(ethoxymethyl)phenyl]phenyl]sulfanyl-3-hydroxy-2-methylbut-2-en-1-imine oxide has a molecular weight of 624.61 g/mol, XLogP of 7.12, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-amino-N-[2-[4-[(5-bromo-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]-2-(ethoxymethyl)phenyl]phenyl]sulfanyl-3-hydroxy-2-methylbut-2-en-1-imine oxide is sourced from PubChem (CID 170592216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).