N-[3-(4-aminocyclohexyl)oxypropyl]thiane-2-carboxamide

C15H28N2O2S — CID 80595999

IUPACN-[3-(4-aminocyclohexyl)oxypropyl]thiane-2-carboxamide
SMILESNC1CCC(OCCCNC(=O)C2CCCCS2)CC1
InChIInChI=1S/C15H28N2O2S/c16-12-5-7-13(8-6-12)19-10-3-9-17-15(18)14-4-1-2-11-20-14/h12-14H,1-11,16H2,(H,17,18)
InChIKeyAVELDHYAWVLHLS-UHFFFAOYSA-N
MW300.47 g/mol
LogP2.06
Rot. Bonds6

About N-[3-(4-aminocyclohexyl)oxypropyl]thiane-2-carboxamide

N-[3-(4-aminocyclohexyl)oxypropyl]thiane-2-carboxamide (PubChem CID 80595999) has the molecular formula C15H28N2O2S and a molecular weight of 300.47 g/mol. Its IUPAC name is N-[3-(4-aminocyclohexyl)oxypropyl]thiane-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-aminocyclohexyl)oxypropyl]thiane-2-carboxamide
PubChem CID80595999
Molecular FormulaC15H28N2O2S
Molecular Weight300.47 g/mol
Exact Mass300.19
IUPAC NameN-[3-(4-aminocyclohexyl)oxypropyl]thiane-2-carboxamide
SMILESNC1CCC(OCCCNC(=O)C2CCCCS2)CC1
InChIInChI=1S/C15H28N2O2S/c16-12-5-7-13(8-6-12)19-10-3-9-17-15(18)14-4-1-2-11-20-14/h12-14H,1-11,16H2,(H,17,18)
InChIKeyAVELDHYAWVLHLS-UHFFFAOYSA-N
XLogP2.06
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[3-(4-aminocyclohexyl)oxypropyl]thiane-2-carboxamide?
The IUPAC name of N-[3-(4-aminocyclohexyl)oxypropyl]thiane-2-carboxamide (CID 80595999) is N-[3-(4-aminocyclohexyl)oxypropyl]thiane-2-carboxamide.
What is the SMILES notation for N-[3-(4-aminocyclohexyl)oxypropyl]thiane-2-carboxamide?
The canonical SMILES for N-[3-(4-aminocyclohexyl)oxypropyl]thiane-2-carboxamide is NC1CCC(OCCCNC(=O)C2CCCCS2)CC1.
What is the InChIKey of N-[3-(4-aminocyclohexyl)oxypropyl]thiane-2-carboxamide?
The InChIKey is AVELDHYAWVLHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2S/c16-12-5-7-13(8-6-12)19-10-3-9-17-15(18)14-4-1-2-11-20-14/h12-14H,1-11,16H2,(H,17,18).
What are the key properties of N-[3-(4-aminocyclohexyl)oxypropyl]thiane-2-carboxamide?
N-[3-(4-aminocyclohexyl)oxypropyl]thiane-2-carboxamide has a molecular weight of 300.47 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-aminocyclohexyl)oxypropyl]thiane-2-carboxamide is sourced from PubChem (CID 80595999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).