N'-hydroxy-4-[5-[4-[2-[methyl-(2-methyl-3-pyridinyl)amino]-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide

C33H40N6O4S — CID 91377643

IUPACN'-hydroxy-4-[5-[4-[2-[methyl-(2-methyl-3-pyridinyl)amino]-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide
SMILESCc1ncccc1N(C)c1nc(-c2ccc(OCCCCCOc3ccc(C(N)=NO)cc3)cc2)c(CN2CCOCC2)s1
InChIInChI=1S/C33H40N6O4S/c1-24-29(7-6-16-35-24)38(2)33-36-31(30(44-33)23-39-17-21-41-22-18-39)25-8-12-27(13-9-25)42-19-4-3-5-20-43-28-14-10-26(11-15-28)32(34)37-40/h6-16,40H,3-5,17-23H2,1-2H3,(H2,34,37)
InChIKeyXIQJYNBENSMXCR-UHFFFAOYSA-N
MW616.79 g/mol
LogP5.84
Rot. Bonds14

About N'-hydroxy-4-[5-[4-[2-[methyl-(2-methyl-3-pyridinyl)amino]-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide

N'-hydroxy-4-[5-[4-[2-[methyl-(2-methyl-3-pyridinyl)amino]-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide (PubChem CID 91377643) has the molecular formula C33H40N6O4S and a molecular weight of 616.79 g/mol. Its IUPAC name is N'-hydroxy-4-[5-[4-[2-[methyl-(2-methyl-3-pyridinyl)amino]-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[5-[4-[2-[methyl-(2-methyl-3-pyridinyl)amino]-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide
PubChem CID91377643
Molecular FormulaC33H40N6O4S
Molecular Weight616.79 g/mol
Exact Mass616.28
IUPAC NameN'-hydroxy-4-[5-[4-[2-[methyl-(2-methyl-3-pyridinyl)amino]-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide
SMILESCc1ncccc1N(C)c1nc(-c2ccc(OCCCCCOc3ccc(C(N)=NO)cc3)cc2)c(CN2CCOCC2)s1
InChIInChI=1S/C33H40N6O4S/c1-24-29(7-6-16-35-24)38(2)33-36-31(30(44-33)23-39-17-21-41-22-18-39)25-8-12-27(13-9-25)42-19-4-3-5-20-43-28-14-10-26(11-15-28)32(34)37-40/h6-16,40H,3-5,17-23H2,1-2H3,(H2,34,37)
InChIKeyXIQJYNBENSMXCR-UHFFFAOYSA-N
XLogP5.84
TPSA118.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.79
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[5-[4-[2-[methyl-(2-methyl-3-pyridinyl)amino]-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[5-[4-[2-[methyl-(2-methyl-3-pyridinyl)amino]-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide (CID 91377643) is N'-hydroxy-4-[5-[4-[2-[methyl-(2-methyl-3-pyridinyl)amino]-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[5-[4-[2-[methyl-(2-methyl-3-pyridinyl)amino]-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[5-[4-[2-[methyl-(2-methyl-3-pyridinyl)amino]-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide is Cc1ncccc1N(C)c1nc(-c2ccc(OCCCCCOc3ccc(C(N)=NO)cc3)cc2)c(CN2CCOCC2)s1.
What is the InChIKey of N'-hydroxy-4-[5-[4-[2-[methyl-(2-methyl-3-pyridinyl)amino]-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide?
The InChIKey is XIQJYNBENSMXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O4S/c1-24-29(7-6-16-35-24)38(2)33-36-31(30(44-33)23-39-17-21-41-22-18-39)25-8-12-27(13-9-25)42-19-4-3-5-20-43-28-14-10-26(11-15-28)32(34)37-40/h6-16,40H,3-5,17-23H2,1-2H3,(H2,34,37).
What are the key properties of N'-hydroxy-4-[5-[4-[2-[methyl-(2-methyl-3-pyridinyl)amino]-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide?
N'-hydroxy-4-[5-[4-[2-[methyl-(2-methyl-3-pyridinyl)amino]-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide has a molecular weight of 616.79 g/mol, XLogP of 5.84, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[5-[4-[2-[methyl-(2-methyl-3-pyridinyl)amino]-5-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide is sourced from PubChem (CID 91377643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).