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

C25H33ClN4O2S2 — CID 139686572

IUPAC4-[(4-chlorophenyl)carbamothioylamino]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide
SMILESO=C(CCCNC(=S)Nc1ccc(Cl)cc1)N/C=C\CCOc1csc(CN2CCCCC2)c1
InChIInChI=1S/C25H33ClN4O2S2/c26-20-8-10-21(11-9-20)29-25(33)28-13-6-7-24(31)27-12-2-5-16-32-22-17-23(34-19-22)18-30-14-3-1-4-15-30/h2,8-12,17,19H,1,3-7,13-16,18H2,(H,27,31)(H2,28,29,33)/b12-2-
InChIKeyASPZVDMUHHEQGR-OIXVIMQBSA-N
MW521.15 g/mol
LogP5.55
Rot. Bonds12

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

4-[(4-chlorophenyl)carbamothioylamino]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide (PubChem CID 139686572) has the molecular formula C25H33ClN4O2S2 and a molecular weight of 521.15 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)carbamothioylamino]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)carbamothioylamino]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide
PubChem CID139686572
Molecular FormulaC25H33ClN4O2S2
Molecular Weight521.15 g/mol
Exact Mass520.17
IUPAC Name4-[(4-chlorophenyl)carbamothioylamino]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide
SMILESO=C(CCCNC(=S)Nc1ccc(Cl)cc1)N/C=C\CCOc1csc(CN2CCCCC2)c1
InChIInChI=1S/C25H33ClN4O2S2/c26-20-8-10-21(11-9-20)29-25(33)28-13-6-7-24(31)27-12-2-5-16-32-22-17-23(34-19-22)18-30-14-3-1-4-15-30/h2,8-12,17,19H,1,3-7,13-16,18H2,(H,27,31)(H2,28,29,33)/b12-2-
InChIKeyASPZVDMUHHEQGR-OIXVIMQBSA-N
XLogP5.55
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.15
LogP ≤ 55.55
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-methylphenyl)carbamothioylamino]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide
CID 139686619
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
1-(2-phenylethyl)-3-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybutyl]thiourea
CID 139686614
2-[(2-methoxyphenyl)methylsulfanyl]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide
CID 139687827
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
N-[3-[5-[(dimethylamino)methyl]thiophen-3-yl]oxypropyl]-4-(phenylcarbamothioylamino)butanamide
CID 139686568
2-[(4-fluorophenyl)methylsulfanyl]-N-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-2-enyl]acetamide
CID 139687908

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)carbamothioylamino]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide?
The IUPAC name of 4-[(4-chlorophenyl)carbamothioylamino]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide (CID 139686572) is 4-[(4-chlorophenyl)carbamothioylamino]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide.
What is the SMILES notation for 4-[(4-chlorophenyl)carbamothioylamino]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide?
The canonical SMILES for 4-[(4-chlorophenyl)carbamothioylamino]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide is O=C(CCCNC(=S)Nc1ccc(Cl)cc1)N/C=C\CCOc1csc(CN2CCCCC2)c1.
What is the InChIKey of 4-[(4-chlorophenyl)carbamothioylamino]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide?
The InChIKey is ASPZVDMUHHEQGR-OIXVIMQBSA-N. The full InChI is InChI=1S/C25H33ClN4O2S2/c26-20-8-10-21(11-9-20)29-25(33)28-13-6-7-24(31)27-12-2-5-16-32-22-17-23(34-19-22)18-30-14-3-1-4-15-30/h2,8-12,17,19H,1,3-7,13-16,18H2,(H,27,31)(H2,28,29,33)/b12-2-.
What are the key properties of 4-[(4-chlorophenyl)carbamothioylamino]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide?
4-[(4-chlorophenyl)carbamothioylamino]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide has a molecular weight of 521.15 g/mol, XLogP of 5.55, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)carbamothioylamino]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide is sourced from PubChem (CID 139686572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).