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

C32H42N4O3S — CID 174643547

IUPAC4-[5-[4-[5-(2-amino-2-cyclopropylethyl)-2-cyclohexyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1ccc(OCCCCCOc2ccc(-c3nc(C4CCCCC4)sc3CC(N)C3CC3)cc2)cc1
InChIInChI=1S/C32H42N4O3S/c33-28(22-9-10-22)21-29-30(35-32(40-29)25-7-3-1-4-8-25)23-11-15-26(16-12-23)38-19-5-2-6-20-39-27-17-13-24(14-18-27)31(34)36-37/h11-18,22,25,28,37H,1-10,19-21,33H2,(H2,34,36)
InChIKeyVBBFBRUROGYWPR-UHFFFAOYSA-N
MW562.78 g/mol
LogP6.86
Rot. Bonds14

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

4-[5-[4-[5-(2-amino-2-cyclopropylethyl)-2-cyclohexyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide (PubChem CID 174643547) has the molecular formula C32H42N4O3S and a molecular weight of 562.78 g/mol. Its IUPAC name is 4-[5-[4-[5-(2-amino-2-cyclopropylethyl)-2-cyclohexyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[5-[4-[5-(2-amino-2-cyclopropylethyl)-2-cyclohexyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
PubChem CID174643547
Molecular FormulaC32H42N4O3S
Molecular Weight562.78 g/mol
Exact Mass562.30
IUPAC Name4-[5-[4-[5-(2-amino-2-cyclopropylethyl)-2-cyclohexyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1ccc(OCCCCCOc2ccc(-c3nc(C4CCCCC4)sc3CC(N)C3CC3)cc2)cc1
InChIInChI=1S/C32H42N4O3S/c33-28(22-9-10-22)21-29-30(35-32(40-29)25-7-3-1-4-8-25)23-11-15-26(16-12-23)38-19-5-2-6-20-39-27-17-13-24(14-18-27)31(34)36-37/h11-18,22,25,28,37H,1-10,19-21,33H2,(H2,34,36)
InChIKeyVBBFBRUROGYWPR-UHFFFAOYSA-N
XLogP6.86
TPSA115.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.78
LogP ≤ 56.86
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-[5-(2-amino-2-cyclopropylethyl)-2-cyclohexyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[5-[4-[5-(2-amino-2-cyclopropylethyl)-2-cyclohexyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide (CID 174643547) is 4-[5-[4-[5-(2-amino-2-cyclopropylethyl)-2-cyclohexyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[5-[4-[5-(2-amino-2-cyclopropylethyl)-2-cyclohexyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[5-[4-[5-(2-amino-2-cyclopropylethyl)-2-cyclohexyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide is NC(=NO)c1ccc(OCCCCCOc2ccc(-c3nc(C4CCCCC4)sc3CC(N)C3CC3)cc2)cc1.
What is the InChIKey of 4-[5-[4-[5-(2-amino-2-cyclopropylethyl)-2-cyclohexyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide?
The InChIKey is VBBFBRUROGYWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O3S/c33-28(22-9-10-22)21-29-30(35-32(40-29)25-7-3-1-4-8-25)23-11-15-26(16-12-23)38-19-5-2-6-20-39-27-17-13-24(14-18-27)31(34)36-37/h11-18,22,25,28,37H,1-10,19-21,33H2,(H2,34,36).
What are the key properties of 4-[5-[4-[5-(2-amino-2-cyclopropylethyl)-2-cyclohexyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide?
4-[5-[4-[5-(2-amino-2-cyclopropylethyl)-2-cyclohexyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide has a molecular weight of 562.78 g/mol, XLogP of 6.86, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[5-(2-amino-2-cyclopropylethyl)-2-cyclohexyl-1,3-thiazol-4-yl]phenoxy]pentoxy]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 174643547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).