4-[5-[4-[5-(cyclopentylmethyl)-2-phenyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide

C33H37N3O3S — CID 75058890

IUPAC4-[5-[4-[5-(cyclopentylmethyl)-2-phenyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1ccc(OCCCCCOc2ccc(-c3nc(-c4ccccc4)sc3CC3CCCC3)cc2)cc1
InChIInChI=1S/C33H37N3O3S/c34-32(36-37)26-15-19-29(20-16-26)39-22-8-2-7-21-38-28-17-13-25(14-18-28)31-30(23-24-9-5-6-10-24)40-33(35-31)27-11-3-1-4-12-27/h1,3-4,11-20,24,37H,2,5-10,21-23H2,(H2,34,36)
InChIKeyXGEDPPPMCLEXEI-UHFFFAOYSA-N
MW555.74 g/mol
LogP7.93
Rot. Bonds13

About 4-[5-[4-[5-(cyclopentylmethyl)-2-phenyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide

4-[5-[4-[5-(cyclopentylmethyl)-2-phenyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide (PubChem CID 75058890) has the molecular formula C33H37N3O3S and a molecular weight of 555.74 g/mol. Its IUPAC name is 4-[5-[4-[5-(cyclopentylmethyl)-2-phenyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[5-[4-[5-(cyclopentylmethyl)-2-phenyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
PubChem CID75058890
Molecular FormulaC33H37N3O3S
Molecular Weight555.74 g/mol
Exact Mass555.26
IUPAC Name4-[5-[4-[5-(cyclopentylmethyl)-2-phenyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1ccc(OCCCCCOc2ccc(-c3nc(-c4ccccc4)sc3CC3CCCC3)cc2)cc1
InChIInChI=1S/C33H37N3O3S/c34-32(36-37)26-15-19-29(20-16-26)39-22-8-2-7-21-38-28-17-13-25(14-18-28)31-30(23-24-9-5-6-10-24)40-33(35-31)27-11-3-1-4-12-27/h1,3-4,11-20,24,37H,2,5-10,21-23H2,(H2,34,36)
InChIKeyXGEDPPPMCLEXEI-UHFFFAOYSA-N
XLogP7.93
TPSA89.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.74
LogP ≤ 57.93
H-Bond Donors ≤ 52
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-Aminomethyl-4,5-bis(4-methoxyphenyl)thiazole
CID 9973662
4,5-Bis(4-methoxyphenyl)-2-(1-methyl-1,2,5,6-tetrahydro-4-pyridyl)thiazole
CID 11741253
4,5-Bis-(4-methoxy-phenyl)-thiazol-2-ylamine
CID 1481725
N-butyl-N-[3-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenoxy]propyl]butan-1-amine;hydrate;hydrochloride
CID 49860351
N-butyl-N-[3-[4-(5-ethyl-2-phenyl-1,3-thiazol-4-yl)phenoxy]propyl]butan-1-amine;hydrate;hydrochloride
CID 49860353
4,5-Bis(4methoxyphenyl)-2-guanidinothiazole
CID 10021026
DW-1350
CID 10139005
2-(p-Fluorophenyl)-4,5-bis(p-methoxyphenyl)thiazole
CID 3062249
2-[(E)-1-[4-methyl-2-(4-octoxyphenyl)-1,3-thiazol-5-yl]ethylideneamino]guanidine
CID 137636410
4,5-Bis(4-methoxyphenyl)-2-methyl-1,3-thiazole
CID 13015377
4,5-Bis(4-methoxyphenyl)-2-thiazole ethanol
CID 13015381
2-Isopropyl-4,5-bis(p-methoxyphenyl)thiazole
CID 13015383

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[5-(cyclopentylmethyl)-2-phenyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[5-[4-[5-(cyclopentylmethyl)-2-phenyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide (CID 75058890) is 4-[5-[4-[5-(cyclopentylmethyl)-2-phenyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[5-[4-[5-(cyclopentylmethyl)-2-phenyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[5-[4-[5-(cyclopentylmethyl)-2-phenyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide is NC(=NO)c1ccc(OCCCCCOc2ccc(-c3nc(-c4ccccc4)sc3CC3CCCC3)cc2)cc1.
What is the InChIKey of 4-[5-[4-[5-(cyclopentylmethyl)-2-phenyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide?
The InChIKey is XGEDPPPMCLEXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O3S/c34-32(36-37)26-15-19-29(20-16-26)39-22-8-2-7-21-38-28-17-13-25(14-18-28)31-30(23-24-9-5-6-10-24)40-33(35-31)27-11-3-1-4-12-27/h1,3-4,11-20,24,37H,2,5-10,21-23H2,(H2,34,36).
What are the key properties of 4-[5-[4-[5-(cyclopentylmethyl)-2-phenyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide?
4-[5-[4-[5-(cyclopentylmethyl)-2-phenyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide has a molecular weight of 555.74 g/mol, XLogP of 7.93, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[5-(cyclopentylmethyl)-2-phenyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 75058890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).