3-amino-5-(hexylamino)-4-propan-2-yloxythiophene-2-carboxamide

C14H25N3O2S — CID 103420117

IUPAC3-amino-5-(hexylamino)-4-propan-2-yloxythiophene-2-carboxamide
SMILESCCCCCCNc1sc(C(N)=O)c(N)c1OC(C)C
InChIInChI=1S/C14H25N3O2S/c1-4-5-6-7-8-17-14-11(19-9(2)3)10(15)12(20-14)13(16)18/h9,17H,4-8,15H2,1-3H3,(H2,16,18)
InChIKeyIKPGNEXGRLMQAT-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.21
Rot. Bonds9

About 3-amino-5-(hexylamino)-4-propan-2-yloxythiophene-2-carboxamide

3-amino-5-(hexylamino)-4-propan-2-yloxythiophene-2-carboxamide (PubChem CID 103420117) has the molecular formula C14H25N3O2S and a molecular weight of 299.44 g/mol. Its IUPAC name is 3-amino-5-(hexylamino)-4-propan-2-yloxythiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-(hexylamino)-4-propan-2-yloxythiophene-2-carboxamide
PubChem CID103420117
Molecular FormulaC14H25N3O2S
Molecular Weight299.44 g/mol
Exact Mass299.17
IUPAC Name3-amino-5-(hexylamino)-4-propan-2-yloxythiophene-2-carboxamide
SMILESCCCCCCNc1sc(C(N)=O)c(N)c1OC(C)C
InChIInChI=1S/C14H25N3O2S/c1-4-5-6-7-8-17-14-11(19-9(2)3)10(15)12(20-14)13(16)18/h9,17H,4-8,15H2,1-3H3,(H2,16,18)
InChIKeyIKPGNEXGRLMQAT-UHFFFAOYSA-N
XLogP3.21
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 3-amino-5-(hexylamino)-4-propan-2-yloxythiophene-2-carboxamide?
The IUPAC name of 3-amino-5-(hexylamino)-4-propan-2-yloxythiophene-2-carboxamide (CID 103420117) is 3-amino-5-(hexylamino)-4-propan-2-yloxythiophene-2-carboxamide.
What is the SMILES notation for 3-amino-5-(hexylamino)-4-propan-2-yloxythiophene-2-carboxamide?
The canonical SMILES for 3-amino-5-(hexylamino)-4-propan-2-yloxythiophene-2-carboxamide is CCCCCCNc1sc(C(N)=O)c(N)c1OC(C)C.
What is the InChIKey of 3-amino-5-(hexylamino)-4-propan-2-yloxythiophene-2-carboxamide?
The InChIKey is IKPGNEXGRLMQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2S/c1-4-5-6-7-8-17-14-11(19-9(2)3)10(15)12(20-14)13(16)18/h9,17H,4-8,15H2,1-3H3,(H2,16,18).
What are the key properties of 3-amino-5-(hexylamino)-4-propan-2-yloxythiophene-2-carboxamide?
3-amino-5-(hexylamino)-4-propan-2-yloxythiophene-2-carboxamide has a molecular weight of 299.44 g/mol, XLogP of 3.21, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(hexylamino)-4-propan-2-yloxythiophene-2-carboxamide is sourced from PubChem (CID 103420117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).