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

C27H34N4O3S — CID 91047371

IUPAC4-[5-[4-[2-amino-5-(cyclopentylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1ccc(OCCCCCOc2ccc(-c3nc(N)sc3CC3CCCC3)cc2)cc1
InChIInChI=1S/C27H34N4O3S/c28-26(31-32)21-10-14-23(15-11-21)34-17-5-1-4-16-33-22-12-8-20(9-13-22)25-24(35-27(29)30-25)18-19-6-2-3-7-19/h8-15,19,32H,1-7,16-18H2,(H2,28,31)(H2,29,30)
InChIKeyFTXJIKJVUFADNI-UHFFFAOYSA-N
MW494.66 g/mol
LogP5.85
Rot. Bonds12

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

4-[5-[4-[2-amino-5-(cyclopentylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide (PubChem CID 91047371) has the molecular formula C27H34N4O3S and a molecular weight of 494.66 g/mol. Its IUPAC name is 4-[5-[4-[2-amino-5-(cyclopentylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[5-[4-[2-amino-5-(cyclopentylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
PubChem CID91047371
Molecular FormulaC27H34N4O3S
Molecular Weight494.66 g/mol
Exact Mass494.24
IUPAC Name4-[5-[4-[2-amino-5-(cyclopentylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1ccc(OCCCCCOc2ccc(-c3nc(N)sc3CC3CCCC3)cc2)cc1
InChIInChI=1S/C27H34N4O3S/c28-26(31-32)21-10-14-23(15-11-21)34-17-5-1-4-16-33-22-12-8-20(9-13-22)25-24(35-27(29)30-25)18-19-6-2-3-7-19/h8-15,19,32H,1-7,16-18H2,(H2,28,31)(H2,29,30)
InChIKeyFTXJIKJVUFADNI-UHFFFAOYSA-N
XLogP5.85
TPSA115.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.66
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 4-[5-[4-[2-amino-5-(cyclopentylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[5-[4-[2-amino-5-(cyclopentylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide (CID 91047371) is 4-[5-[4-[2-amino-5-(cyclopentylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[5-[4-[2-amino-5-(cyclopentylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[5-[4-[2-amino-5-(cyclopentylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide is NC(=NO)c1ccc(OCCCCCOc2ccc(-c3nc(N)sc3CC3CCCC3)cc2)cc1.
What is the InChIKey of 4-[5-[4-[2-amino-5-(cyclopentylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide?
The InChIKey is FTXJIKJVUFADNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3S/c28-26(31-32)21-10-14-23(15-11-21)34-17-5-1-4-16-33-22-12-8-20(9-13-22)25-24(35-27(29)30-25)18-19-6-2-3-7-19/h8-15,19,32H,1-7,16-18H2,(H2,28,31)(H2,29,30).
What are the key properties of 4-[5-[4-[2-amino-5-(cyclopentylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide?
4-[5-[4-[2-amino-5-(cyclopentylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide has a molecular weight of 494.66 g/mol, XLogP of 5.85, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[2-amino-5-(cyclopentylmethyl)-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 91047371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).