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

C26H36N4O2S2 — CID 139686619

IUPAC4-[(4-methylphenyl)carbamothioylamino]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide
SMILESCc1ccc(NC(=S)NCCCC(=O)N/C=C\CCOc2csc(CN3CCCCC3)c2)cc1
InChIInChI=1S/C26H36N4O2S2/c1-21-9-11-22(12-10-21)29-26(33)28-14-7-8-25(31)27-13-3-6-17-32-23-18-24(34-20-23)19-30-15-4-2-5-16-30/h3,9-13,18,20H,2,4-8,14-17,19H2,1H3,(H,27,31)(H2,28,29,33)/b13-3-
InChIKeySDMJZGVKBLXJET-DXNYSGJVSA-N
MW500.73 g/mol
LogP5.21
Rot. Bonds12

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

4-[(4-methylphenyl)carbamothioylamino]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide (PubChem CID 139686619) has the molecular formula C26H36N4O2S2 and a molecular weight of 500.73 g/mol. Its IUPAC name is 4-[(4-methylphenyl)carbamothioylamino]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide.

Molecular Properties

Compound Name4-[(4-methylphenyl)carbamothioylamino]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide
PubChem CID139686619
Molecular FormulaC26H36N4O2S2
Molecular Weight500.73 g/mol
Exact Mass500.23
IUPAC Name4-[(4-methylphenyl)carbamothioylamino]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide
SMILESCc1ccc(NC(=S)NCCCC(=O)N/C=C\CCOc2csc(CN3CCCCC3)c2)cc1
InChIInChI=1S/C26H36N4O2S2/c1-21-9-11-22(12-10-21)29-26(33)28-14-7-8-25(31)27-13-3-6-17-32-23-18-24(34-20-23)19-30-15-4-2-5-16-30/h3,9-13,18,20H,2,4-8,14-17,19H2,1H3,(H,27,31)(H2,28,29,33)/b13-3-
InChIKeySDMJZGVKBLXJET-DXNYSGJVSA-N
XLogP5.21
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.73
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(4-chlorophenyl)carbamothioylamino]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide
CID 139686572
4-(benzylcarbamothioylamino)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide
CID 139686620
N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]-4-(2-thiophen-2-ylethylcarbamothioylamino)butanamide
CID 139686600
4-[(3,4-dimethoxyphenyl)carbamothioylamino]-N-[3-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxypropyl]butanamide
CID 139686612
4-(furan-2-ylcarbamothioylamino)-N-[3-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxypropyl]butanamide
CID 139686583
3-(4-methoxyphenyl)sulfanyl-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]propanamide
CID 139687918
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
1-(2-phenylethyl)-3-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybutyl]thiourea
CID 139686614
N-[3-[5-[(dimethylamino)methyl]thiophen-3-yl]oxypropyl]-4-(phenylcarbamothioylamino)butanamide
CID 139686568
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide
CID 139687897
2-(1H-benzimidazol-2-ylsulfinyl)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide
CID 139687826

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)carbamothioylamino]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide?
The IUPAC name of 4-[(4-methylphenyl)carbamothioylamino]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide (CID 139686619) is 4-[(4-methylphenyl)carbamothioylamino]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide.
What is the SMILES notation for 4-[(4-methylphenyl)carbamothioylamino]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide?
The canonical SMILES for 4-[(4-methylphenyl)carbamothioylamino]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide is Cc1ccc(NC(=S)NCCCC(=O)N/C=C\CCOc2csc(CN3CCCCC3)c2)cc1.
What is the InChIKey of 4-[(4-methylphenyl)carbamothioylamino]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide?
The InChIKey is SDMJZGVKBLXJET-DXNYSGJVSA-N. The full InChI is InChI=1S/C26H36N4O2S2/c1-21-9-11-22(12-10-21)29-26(33)28-14-7-8-25(31)27-13-3-6-17-32-23-18-24(34-20-23)19-30-15-4-2-5-16-30/h3,9-13,18,20H,2,4-8,14-17,19H2,1H3,(H,27,31)(H2,28,29,33)/b13-3-.
What are the key properties of 4-[(4-methylphenyl)carbamothioylamino]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide?
4-[(4-methylphenyl)carbamothioylamino]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide has a molecular weight of 500.73 g/mol, XLogP of 5.21, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)carbamothioylamino]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide is sourced from PubChem (CID 139686619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).