4-[(3,4-dimethoxyphenyl)carbamothioylamino]-N-[3-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxypropyl]butanamide

C26H38N4O4S2 — CID 139686612

IUPAC4-[(3,4-dimethoxyphenyl)carbamothioylamino]-N-[3-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxypropyl]butanamide
SMILESCOc1ccc(NC(=S)NCCCC(=O)NCCCOc2csc(CN3CCCCC3)c2)cc1OC
InChIInChI=1S/C26H38N4O4S2/c1-32-23-10-9-20(16-24(23)33-2)29-26(35)28-11-6-8-25(31)27-12-7-15-34-21-17-22(36-19-21)18-30-13-4-3-5-14-30/h9-10,16-17,19H,3-8,11-15,18H2,1-2H3,(H,27,31)(H2,28,29,35)
InChIKeyIGWJBZUXMUOVDZ-UHFFFAOYSA-N
MW534.75 g/mol
LogP4.40
Rot. Bonds14

About 4-[(3,4-dimethoxyphenyl)carbamothioylamino]-N-[3-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxypropyl]butanamide

4-[(3,4-dimethoxyphenyl)carbamothioylamino]-N-[3-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxypropyl]butanamide (PubChem CID 139686612) has the molecular formula C26H38N4O4S2 and a molecular weight of 534.75 g/mol. Its IUPAC name is 4-[(3,4-dimethoxyphenyl)carbamothioylamino]-N-[3-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxypropyl]butanamide.

Molecular Properties

Compound Name4-[(3,4-dimethoxyphenyl)carbamothioylamino]-N-[3-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxypropyl]butanamide
PubChem CID139686612
Molecular FormulaC26H38N4O4S2
Molecular Weight534.75 g/mol
Exact Mass534.23
IUPAC Name4-[(3,4-dimethoxyphenyl)carbamothioylamino]-N-[3-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxypropyl]butanamide
SMILESCOc1ccc(NC(=S)NCCCC(=O)NCCCOc2csc(CN3CCCCC3)c2)cc1OC
InChIInChI=1S/C26H38N4O4S2/c1-32-23-10-9-20(16-24(23)33-2)29-26(35)28-11-6-8-25(31)27-12-7-15-34-21-17-22(36-19-21)18-30-13-4-3-5-14-30/h9-10,16-17,19H,3-8,11-15,18H2,1-2H3,(H,27,31)(H2,28,29,35)
InChIKeyIGWJBZUXMUOVDZ-UHFFFAOYSA-N
XLogP4.40
TPSA84.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.75
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(furan-2-ylcarbamothioylamino)-N-[3-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxypropyl]butanamide
CID 139686583
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-(benzylcarbamothioylamino)-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]butanamide
CID 139686620
1-(2-phenylethyl)-3-[4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybutyl]thiourea
CID 139686614
N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]-4-(2-thiophen-2-ylethylcarbamothioylamino)butanamide
CID 139686600
1-(3,4-dimethoxyphenyl)-3-(3-methoxypropyl)thiourea
CID 2725123
3-(azepan-1-yl)-N-(3,4-dimethoxyphenyl)propanamide
CID 109033634
N-[3-(azepan-1-yl)propyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 92675634
2-[(2-methoxyphenyl)methylsulfanyl]-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide
CID 139687827
3-(4-methoxyphenyl)sulfanyl-N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]propanamide
CID 139687918
1-(3,4-dimethoxyphenyl)-3-octylthiourea
CID 19651030

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethoxyphenyl)carbamothioylamino]-N-[3-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxypropyl]butanamide?
The IUPAC name of 4-[(3,4-dimethoxyphenyl)carbamothioylamino]-N-[3-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxypropyl]butanamide (CID 139686612) is 4-[(3,4-dimethoxyphenyl)carbamothioylamino]-N-[3-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxypropyl]butanamide.
What is the SMILES notation for 4-[(3,4-dimethoxyphenyl)carbamothioylamino]-N-[3-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxypropyl]butanamide?
The canonical SMILES for 4-[(3,4-dimethoxyphenyl)carbamothioylamino]-N-[3-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxypropyl]butanamide is COc1ccc(NC(=S)NCCCC(=O)NCCCOc2csc(CN3CCCCC3)c2)cc1OC.
What is the InChIKey of 4-[(3,4-dimethoxyphenyl)carbamothioylamino]-N-[3-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxypropyl]butanamide?
The InChIKey is IGWJBZUXMUOVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O4S2/c1-32-23-10-9-20(16-24(23)33-2)29-26(35)28-11-6-8-25(31)27-12-7-15-34-21-17-22(36-19-21)18-30-13-4-3-5-14-30/h9-10,16-17,19H,3-8,11-15,18H2,1-2H3,(H,27,31)(H2,28,29,35).
What are the key properties of 4-[(3,4-dimethoxyphenyl)carbamothioylamino]-N-[3-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxypropyl]butanamide?
4-[(3,4-dimethoxyphenyl)carbamothioylamino]-N-[3-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxypropyl]butanamide has a molecular weight of 534.75 g/mol, XLogP of 4.40, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethoxyphenyl)carbamothioylamino]-N-[3-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxypropyl]butanamide is sourced from PubChem (CID 139686612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).