5-[(5-methylfuran-2-yl)methylcarbamoylamino]-3-pentylsulfanyl-1,2-thiazole-4-carboxamide

C16H22N4O3S2 — CID 68510966

IUPAC5-[(5-methylfuran-2-yl)methylcarbamoylamino]-3-pentylsulfanyl-1,2-thiazole-4-carboxamide
SMILESCCCCCSc1nsc(NC(=O)NCc2ccc(C)o2)c1C(N)=O
InChIInChI=1S/C16H22N4O3S2/c1-3-4-5-8-24-15-12(13(17)21)14(25-20-15)19-16(22)18-9-11-7-6-10(2)23-11/h6-7H,3-5,8-9H2,1-2H3,(H2,17,21)(H2,18,19,22)
InChIKeyFZBQENYVKVLUGK-UHFFFAOYSA-N
MW382.51 g/mol
LogP3.75
Rot. Bonds9

About 5-[(5-methylfuran-2-yl)methylcarbamoylamino]-3-pentylsulfanyl-1,2-thiazole-4-carboxamide

5-[(5-methylfuran-2-yl)methylcarbamoylamino]-3-pentylsulfanyl-1,2-thiazole-4-carboxamide (PubChem CID 68510966) has the molecular formula C16H22N4O3S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 5-[(5-methylfuran-2-yl)methylcarbamoylamino]-3-pentylsulfanyl-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-[(5-methylfuran-2-yl)methylcarbamoylamino]-3-pentylsulfanyl-1,2-thiazole-4-carboxamide
PubChem CID68510966
Molecular FormulaC16H22N4O3S2
Molecular Weight382.51 g/mol
Exact Mass382.11
IUPAC Name5-[(5-methylfuran-2-yl)methylcarbamoylamino]-3-pentylsulfanyl-1,2-thiazole-4-carboxamide
SMILESCCCCCSc1nsc(NC(=O)NCc2ccc(C)o2)c1C(N)=O
InChIInChI=1S/C16H22N4O3S2/c1-3-4-5-8-24-15-12(13(17)21)14(25-20-15)19-16(22)18-9-11-7-6-10(2)23-11/h6-7H,3-5,8-9H2,1-2H3,(H2,17,21)(H2,18,19,22)
InChIKeyFZBQENYVKVLUGK-UHFFFAOYSA-N
XLogP3.75
TPSA110.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-methylfuran-2-yl)methylcarbamoylamino]-3-pentylsulfanyl-1,2-thiazole-4-carboxamide?
The IUPAC name of 5-[(5-methylfuran-2-yl)methylcarbamoylamino]-3-pentylsulfanyl-1,2-thiazole-4-carboxamide (CID 68510966) is 5-[(5-methylfuran-2-yl)methylcarbamoylamino]-3-pentylsulfanyl-1,2-thiazole-4-carboxamide.
What is the SMILES notation for 5-[(5-methylfuran-2-yl)methylcarbamoylamino]-3-pentylsulfanyl-1,2-thiazole-4-carboxamide?
The canonical SMILES for 5-[(5-methylfuran-2-yl)methylcarbamoylamino]-3-pentylsulfanyl-1,2-thiazole-4-carboxamide is CCCCCSc1nsc(NC(=O)NCc2ccc(C)o2)c1C(N)=O.
What is the InChIKey of 5-[(5-methylfuran-2-yl)methylcarbamoylamino]-3-pentylsulfanyl-1,2-thiazole-4-carboxamide?
The InChIKey is FZBQENYVKVLUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S2/c1-3-4-5-8-24-15-12(13(17)21)14(25-20-15)19-16(22)18-9-11-7-6-10(2)23-11/h6-7H,3-5,8-9H2,1-2H3,(H2,17,21)(H2,18,19,22).
What are the key properties of 5-[(5-methylfuran-2-yl)methylcarbamoylamino]-3-pentylsulfanyl-1,2-thiazole-4-carboxamide?
5-[(5-methylfuran-2-yl)methylcarbamoylamino]-3-pentylsulfanyl-1,2-thiazole-4-carboxamide has a molecular weight of 382.51 g/mol, XLogP of 3.75, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-methylfuran-2-yl)methylcarbamoylamino]-3-pentylsulfanyl-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 68510966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).