4-(cyclohexylcarbamothioylamino)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]butanamide

C26H41N5O2S — CID 139652629

IUPAC4-(cyclohexylcarbamothioylamino)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]butanamide
SMILESO=C(CCCNC(=S)NC1CCCCC1)NC/C=C\COc1cc(CN2CCCCC2)ccn1
InChIInChI=1S/C26H41N5O2S/c32-24(12-9-15-29-26(34)30-23-10-3-1-4-11-23)27-14-5-8-19-33-25-20-22(13-16-28-25)21-31-17-6-2-7-18-31/h5,8,13,16,20,23H,1-4,6-7,9-12,14-15,17-19,21H2,(H,27,32)(H2,29,30,34)/b8-5-
InChIKeyAATHDTJSQXYNFW-YVMONPNESA-N
MW487.71 g/mol
LogP3.70
Rot. Bonds12

About 4-(cyclohexylcarbamothioylamino)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]butanamide

4-(cyclohexylcarbamothioylamino)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]butanamide (PubChem CID 139652629) has the molecular formula C26H41N5O2S and a molecular weight of 487.71 g/mol. Its IUPAC name is 4-(cyclohexylcarbamothioylamino)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]butanamide.

Molecular Properties

Compound Name4-(cyclohexylcarbamothioylamino)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]butanamide
PubChem CID139652629
Molecular FormulaC26H41N5O2S
Molecular Weight487.71 g/mol
Exact Mass487.30
IUPAC Name4-(cyclohexylcarbamothioylamino)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]butanamide
SMILESO=C(CCCNC(=S)NC1CCCCC1)NC/C=C\COc1cc(CN2CCCCC2)ccn1
InChIInChI=1S/C26H41N5O2S/c32-24(12-9-15-29-26(34)30-23-10-3-1-4-11-23)27-14-5-8-19-33-25-20-22(13-16-28-25)21-31-17-6-2-7-18-31/h5,8,13,16,20,23H,1-4,6-7,9-12,14-15,17-19,21H2,(H,27,32)(H2,29,30,34)/b8-5-
InChIKeyAATHDTJSQXYNFW-YVMONPNESA-N
XLogP3.70
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.71
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-cyclopentyl-3-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]urea
CID 67725976
4-(2-hydroxyethylsulfanyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]butanamide
CID 67725591
N'-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]pentanediamide
CID 139915589
2-(3-hydroxypropylsulfanyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide
CID 67726286
S-[3-oxo-3-[4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enylamino]propyl] ethanethioate
CID 57317403
3-oxo-3-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]propanoic acid
CID 139915599
N'-[4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]propanediamide
CID 67845640
N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]-N'-propan-2-ylpropanediamide
CID 139915609
2-[2-oxo-2-[[(Z)-4-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]ethyl]sulfanylethyl acetate
CID 67725651
2-(furan-3-ylmethylsulfonyl)-N-[(E)-4-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide
CID 14696523
2-(furan-2-ylmethylsulfinyl)-N-[(Z)-4-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide
CID 10502085
2-[(Z)-4-(oxan-2-yloxy)but-2-enoxy]-4-(piperidin-1-ylmethyl)pyridine
CID 15228209

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylcarbamothioylamino)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]butanamide?
The IUPAC name of 4-(cyclohexylcarbamothioylamino)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]butanamide (CID 139652629) is 4-(cyclohexylcarbamothioylamino)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]butanamide.
What is the SMILES notation for 4-(cyclohexylcarbamothioylamino)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]butanamide?
The canonical SMILES for 4-(cyclohexylcarbamothioylamino)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]butanamide is O=C(CCCNC(=S)NC1CCCCC1)NC/C=C\COc1cc(CN2CCCCC2)ccn1.
What is the InChIKey of 4-(cyclohexylcarbamothioylamino)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]butanamide?
The InChIKey is AATHDTJSQXYNFW-YVMONPNESA-N. The full InChI is InChI=1S/C26H41N5O2S/c32-24(12-9-15-29-26(34)30-23-10-3-1-4-11-23)27-14-5-8-19-33-25-20-22(13-16-28-25)21-31-17-6-2-7-18-31/h5,8,13,16,20,23H,1-4,6-7,9-12,14-15,17-19,21H2,(H,27,32)(H2,29,30,34)/b8-5-.
What are the key properties of 4-(cyclohexylcarbamothioylamino)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]butanamide?
4-(cyclohexylcarbamothioylamino)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]butanamide has a molecular weight of 487.71 g/mol, XLogP of 3.70, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylcarbamothioylamino)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]butanamide is sourced from PubChem (CID 139652629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).