4-(furan-2-ylcarbamothioylamino)-N-[3-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxypropyl]butanamide

C22H32N4O3S2 — CID 139686583

IUPAC4-(furan-2-ylcarbamothioylamino)-N-[3-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxypropyl]butanamide
SMILESO=C(CCCNC(=S)Nc1ccco1)NCCCOc1csc(CN2CCCCC2)c1
InChIInChI=1S/C22H32N4O3S2/c27-20(7-4-9-24-22(30)25-21-8-5-13-29-21)23-10-6-14-28-18-15-19(31-17-18)16-26-11-2-1-3-12-26/h5,8,13,15,17H,1-4,6-7,9-12,14,16H2,(H,23,27)(H2,24,25,30)
InChIKeyWYXVHVNBRCJEFK-UHFFFAOYSA-N
MW464.66 g/mol
LogP3.98
Rot. Bonds12

About 4-(furan-2-ylcarbamothioylamino)-N-[3-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxypropyl]butanamide

4-(furan-2-ylcarbamothioylamino)-N-[3-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxypropyl]butanamide (PubChem CID 139686583) has the molecular formula C22H32N4O3S2 and a molecular weight of 464.66 g/mol. Its IUPAC name is 4-(furan-2-ylcarbamothioylamino)-N-[3-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxypropyl]butanamide.

Molecular Properties

Compound Name4-(furan-2-ylcarbamothioylamino)-N-[3-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxypropyl]butanamide
PubChem CID139686583
Molecular FormulaC22H32N4O3S2
Molecular Weight464.66 g/mol
Exact Mass464.19
IUPAC Name4-(furan-2-ylcarbamothioylamino)-N-[3-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxypropyl]butanamide
SMILESO=C(CCCNC(=S)Nc1ccco1)NCCCOc1csc(CN2CCCCC2)c1
InChIInChI=1S/C22H32N4O3S2/c27-20(7-4-9-24-22(30)25-21-8-5-13-29-21)23-10-6-14-28-18-15-19(31-17-18)16-26-11-2-1-3-12-26/h5,8,13,15,17H,1-4,6-7,9-12,14,16H2,(H,23,27)(H2,24,25,30)
InChIKeyWYXVHVNBRCJEFK-UHFFFAOYSA-N
XLogP3.98
TPSA78.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.66
LogP ≤ 53.98
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-[(3,4-dimethoxyphenyl)carbamothioylamino]-N-[3-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxypropyl]butanamide
CID 139686612
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
N-[(Z)-4-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]-4-(2-thiophen-2-ylethylcarbamothioylamino)butanamide
CID 139686600
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-[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
3-amino-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]propanamide
CID 86182371
3-(2-hydroxyethylamino)-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]propanamide
CID 20567188
5-(4-hydroxyphenyl)-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pentanamide
CID 15029681
N'-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]propanediamide
CID 14792225

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-ylcarbamothioylamino)-N-[3-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxypropyl]butanamide?
The IUPAC name of 4-(furan-2-ylcarbamothioylamino)-N-[3-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxypropyl]butanamide (CID 139686583) is 4-(furan-2-ylcarbamothioylamino)-N-[3-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxypropyl]butanamide.
What is the SMILES notation for 4-(furan-2-ylcarbamothioylamino)-N-[3-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxypropyl]butanamide?
The canonical SMILES for 4-(furan-2-ylcarbamothioylamino)-N-[3-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxypropyl]butanamide is O=C(CCCNC(=S)Nc1ccco1)NCCCOc1csc(CN2CCCCC2)c1.
What is the InChIKey of 4-(furan-2-ylcarbamothioylamino)-N-[3-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxypropyl]butanamide?
The InChIKey is WYXVHVNBRCJEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3S2/c27-20(7-4-9-24-22(30)25-21-8-5-13-29-21)23-10-6-14-28-18-15-19(31-17-18)16-26-11-2-1-3-12-26/h5,8,13,15,17H,1-4,6-7,9-12,14,16H2,(H,23,27)(H2,24,25,30).
What are the key properties of 4-(furan-2-ylcarbamothioylamino)-N-[3-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxypropyl]butanamide?
4-(furan-2-ylcarbamothioylamino)-N-[3-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxypropyl]butanamide has a molecular weight of 464.66 g/mol, XLogP of 3.98, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-ylcarbamothioylamino)-N-[3-[5-(piperidin-1-ylmethyl)thiophen-3-yl]oxypropyl]butanamide is sourced from PubChem (CID 139686583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).