N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]-4-(2-thiophen-2-ylethylcarbamothioylamino)butanamide

C25H36N4O2S3 — CID 139686600

IUPACN-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]-4-(2-thiophen-2-ylethylcarbamothioylamino)butanamide
SMILESO=C(CCCNC(=S)NCCc1cccs1)N/C=C\CCOc1csc(CN2CCCCC2)c1
InChIInChI=1S/C25H36N4O2S3/c30-24(9-6-12-27-25(32)28-13-10-22-8-7-17-33-22)26-11-2-5-16-31-21-18-23(34-20-21)19-29-14-3-1-4-15-29/h2,7-8,11,17-18,20H,1,3-6,9-10,12-16,19H2,(H,26,30)(H2,27,28,32)/b11-2-
InChIKeyCSXJQCMTEXNJAY-FUQNDXKWSA-N
MW520.79 g/mol
LogP4.68
Rot. Bonds14

About N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]-4-(2-thiophen-2-ylethylcarbamothioylamino)butanamide

N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]-4-(2-thiophen-2-ylethylcarbamothioylamino)butanamide (PubChem CID 139686600) has the molecular formula C25H36N4O2S3 and a molecular weight of 520.79 g/mol. Its IUPAC name is N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]-4-(2-thiophen-2-ylethylcarbamothioylamino)butanamide.

Molecular Properties

Compound NameN-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]-4-(2-thiophen-2-ylethylcarbamothioylamino)butanamide
PubChem CID139686600
Molecular FormulaC25H36N4O2S3
Molecular Weight520.79 g/mol
Exact Mass520.20
IUPAC NameN-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]-4-(2-thiophen-2-ylethylcarbamothioylamino)butanamide
SMILESO=C(CCCNC(=S)NCCc1cccs1)N/C=C\CCOc1csc(CN2CCCCC2)c1
InChIInChI=1S/C25H36N4O2S3/c30-24(9-6-12-27-25(32)28-13-10-22-8-7-17-33-22)26-11-2-5-16-31-21-18-23(34-20-21)19-29-14-3-1-4-15-29/h2,7-8,11,17-18,20H,1,3-6,9-10,12-16,19H2,(H,26,30)(H2,27,28,32)/b11-2-
InChIKeyCSXJQCMTEXNJAY-FUQNDXKWSA-N
XLogP4.68
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.79
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(benzylcarbamothioylamino)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide
CID 139686620
4-[(4-methylphenyl)carbamothioylamino]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide
CID 139686619
4-[(4-chlorophenyl)carbamothioylamino]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide
CID 139686572
4-(furan-2-ylcarbamothioylamino)-N-[3-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxypropyl]butanamide
CID 139686583
1-(2-phenylethyl)-3-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybutyl]thiourea
CID 139686614
2-(1H-benzimidazol-2-ylsulfinyl)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide
CID 139687826
4-[(3,4-dimethoxyphenyl)carbamothioylamino]-N-[3-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxypropyl]butanamide
CID 139686612
2-[(2-methoxyphenyl)methylsulfanyl]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide
CID 139687827
2-[(3-fluorophenyl)methylsulfanyl]-N-[(Z)-4-[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide
CID 139687903
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide
CID 139687897
N-[3-[5-[(dimethylamino)methyl]thiophen-3-yl]oxypropyl]-4-[2-(furan-2-yl)ethylcarbamothioylamino]butanamide
CID 139686641
2-(1H-benzimidazol-2-ylsulfanyl)-N-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybutyl]acetamide
CID 139687902

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]-4-(2-thiophen-2-ylethylcarbamothioylamino)butanamide?
The IUPAC name of N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]-4-(2-thiophen-2-ylethylcarbamothioylamino)butanamide (CID 139686600) is N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]-4-(2-thiophen-2-ylethylcarbamothioylamino)butanamide.
What is the SMILES notation for N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]-4-(2-thiophen-2-ylethylcarbamothioylamino)butanamide?
The canonical SMILES for N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]-4-(2-thiophen-2-ylethylcarbamothioylamino)butanamide is O=C(CCCNC(=S)NCCc1cccs1)N/C=C\CCOc1csc(CN2CCCCC2)c1.
What is the InChIKey of N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]-4-(2-thiophen-2-ylethylcarbamothioylamino)butanamide?
The InChIKey is CSXJQCMTEXNJAY-FUQNDXKWSA-N. The full InChI is InChI=1S/C25H36N4O2S3/c30-24(9-6-12-27-25(32)28-13-10-22-8-7-17-33-22)26-11-2-5-16-31-21-18-23(34-20-21)19-29-14-3-1-4-15-29/h2,7-8,11,17-18,20H,1,3-6,9-10,12-16,19H2,(H,26,30)(H2,27,28,32)/b11-2-.
What are the key properties of N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]-4-(2-thiophen-2-ylethylcarbamothioylamino)butanamide?
N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]-4-(2-thiophen-2-ylethylcarbamothioylamino)butanamide has a molecular weight of 520.79 g/mol, XLogP of 4.68, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]-4-(2-thiophen-2-ylethylcarbamothioylamino)butanamide is sourced from PubChem (CID 139686600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).