1-cyclopropylidene-N-[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]ethane-1,2-diamine

C19H22N4OS — CID 154668417

IUPAC1-cyclopropylidene-N-[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]ethane-1,2-diamine
SMILESNCC(Nc1nc(-c2cccc(C34CCOCC3C4)n2)cs1)=C1CC1
InChIInChI=1S/C19H22N4OS/c20-9-15(12-4-5-12)22-18-23-16(11-25-18)14-2-1-3-17(21-14)19-6-7-24-10-13(19)8-19/h1-3,11,13H,4-10,20H2,(H,22,23)
InChIKeyNTNCYMCUBRGHFN-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.30
Rot. Bonds5

About 1-cyclopropylidene-N-[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]ethane-1,2-diamine

1-cyclopropylidene-N-[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]ethane-1,2-diamine (PubChem CID 154668417) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is 1-cyclopropylidene-N-[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]ethane-1,2-diamine.

Molecular Properties

Compound Name1-cyclopropylidene-N-[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]ethane-1,2-diamine
PubChem CID154668417
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name1-cyclopropylidene-N-[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]ethane-1,2-diamine
SMILESNCC(Nc1nc(-c2cccc(C34CCOCC3C4)n2)cs1)=C1CC1
InChIInChI=1S/C19H22N4OS/c20-9-15(12-4-5-12)22-18-23-16(11-25-18)14-2-1-3-17(21-14)19-6-7-24-10-13(19)8-19/h1-3,11,13H,4-10,20H2,(H,22,23)
InChIKeyNTNCYMCUBRGHFN-UHFFFAOYSA-N
XLogP3.30
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylidene-N-[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]ethane-1,2-diamine?
The IUPAC name of 1-cyclopropylidene-N-[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]ethane-1,2-diamine (CID 154668417) is 1-cyclopropylidene-N-[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]ethane-1,2-diamine.
What is the SMILES notation for 1-cyclopropylidene-N-[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]ethane-1,2-diamine?
The canonical SMILES for 1-cyclopropylidene-N-[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]ethane-1,2-diamine is NCC(Nc1nc(-c2cccc(C34CCOCC3C4)n2)cs1)=C1CC1.
What is the InChIKey of 1-cyclopropylidene-N-[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]ethane-1,2-diamine?
The InChIKey is NTNCYMCUBRGHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS/c20-9-15(12-4-5-12)22-18-23-16(11-25-18)14-2-1-3-17(21-14)19-6-7-24-10-13(19)8-19/h1-3,11,13H,4-10,20H2,(H,22,23).
What are the key properties of 1-cyclopropylidene-N-[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]ethane-1,2-diamine?
1-cyclopropylidene-N-[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]ethane-1,2-diamine has a molecular weight of 354.48 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylidene-N-[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]ethane-1,2-diamine is sourced from PubChem (CID 154668417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).