2-[5-[4-[5-butyl-2-(ethylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide

C27H36N4O2S — CID 172787855

IUPAC2-[5-[4-[5-butyl-2-(ethylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccccc1OCCCCCOc1ccc(-c2nc(NCC)sc2CCCC)cc1
InChIInChI=1S/C27H36N4O2S/c1-3-5-13-24-25(31-27(34-24)30-4-2)20-14-16-21(17-15-20)32-18-9-6-10-19-33-23-12-8-7-11-22(23)26(28)29/h7-8,11-12,14-17H,3-6,9-10,13,18-19H2,1-2H3,(H3,28,29)(H,30,31)
InChIKeyPDLWRIKNQPTYOB-UHFFFAOYSA-N
MW480.68 g/mol
LogP6.50
Rot. Bonds15

About 2-[5-[4-[5-butyl-2-(ethylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide

2-[5-[4-[5-butyl-2-(ethylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide (PubChem CID 172787855) has the molecular formula C27H36N4O2S and a molecular weight of 480.68 g/mol. Its IUPAC name is 2-[5-[4-[5-butyl-2-(ethylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide.

Molecular Properties

Compound Name2-[5-[4-[5-butyl-2-(ethylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide
PubChem CID172787855
Molecular FormulaC27H36N4O2S
Molecular Weight480.68 g/mol
Exact Mass480.26
IUPAC Name2-[5-[4-[5-butyl-2-(ethylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccccc1OCCCCCOc1ccc(-c2nc(NCC)sc2CCCC)cc1
InChIInChI=1S/C27H36N4O2S/c1-3-5-13-24-25(31-27(34-24)30-4-2)20-14-16-21(17-15-20)32-18-9-6-10-19-33-23-12-8-7-11-22(23)26(28)29/h7-8,11-12,14-17H,3-6,9-10,13,18-19H2,1-2H3,(H3,28,29)(H,30,31)
InChIKeyPDLWRIKNQPTYOB-UHFFFAOYSA-N
XLogP6.50
TPSA93.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.68
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

4-[5-[4-(5-butyl-2-ethyl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
CID 11712743
4-[5-[4-(2-amino-5-butyl-1,3-thiazol-4-yl)phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
CID 75058957
N-[2-[4-[4-[5-[2-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]pentoxy]phenyl]-2-methyl-1,3-thiazol-5-yl]ethyl]-2-methylpropanamide
CID 24760798
2-(4-methylpentoxy)benzenecarboximidamide
CID 29002875
2-(2-propoxyethoxy)benzenecarboximidamide
CID 63684381
4-[5-[4-[5-ethyl-2-(methylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
CID 73063304
4-[5-[4-[5-benzyl-2-(methylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
CID 87149115
4-octoxybenzenecarboximidamide
CID 3302492
4-[5-[4-[5-ethyl-2-(pyridin-3-ylmethylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
CID 91299767
2-butoxy-4-methoxybenzenecarboximidamide
CID 81302951
2-butoxy-3-methylbenzenecarboximidamide
CID 107110644
2-bromo-4-heptoxybenzenecarboximidamide
CID 107279546

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[5-butyl-2-(ethylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide?
The IUPAC name of 2-[5-[4-[5-butyl-2-(ethylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide (CID 172787855) is 2-[5-[4-[5-butyl-2-(ethylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide.
What is the SMILES notation for 2-[5-[4-[5-butyl-2-(ethylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide?
The canonical SMILES for 2-[5-[4-[5-butyl-2-(ethylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide is [H]/N=C(\N)c1ccccc1OCCCCCOc1ccc(-c2nc(NCC)sc2CCCC)cc1.
What is the InChIKey of 2-[5-[4-[5-butyl-2-(ethylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide?
The InChIKey is PDLWRIKNQPTYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O2S/c1-3-5-13-24-25(31-27(34-24)30-4-2)20-14-16-21(17-15-20)32-18-9-6-10-19-33-23-12-8-7-11-22(23)26(28)29/h7-8,11-12,14-17H,3-6,9-10,13,18-19H2,1-2H3,(H3,28,29)(H,30,31).
What are the key properties of 2-[5-[4-[5-butyl-2-(ethylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide?
2-[5-[4-[5-butyl-2-(ethylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide has a molecular weight of 480.68 g/mol, XLogP of 6.50, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[5-butyl-2-(ethylamino)-1,3-thiazol-4-yl]phenoxy]pentoxy]benzenecarboximidamide is sourced from PubChem (CID 172787855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).