(3S)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-pyridazin-3-ylpiperidin-3-amine

C18H21FN4S — CID 98890979

IUPAC(3S)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-pyridazin-3-ylpiperidin-3-amine
SMILESFc1ccc2c(c1)[C@@H](N[C@H]1CCCN(c3cccnn3)C1)CCS2
InChIInChI=1S/C18H21FN4S/c19-13-5-6-17-15(11-13)16(7-10-24-17)21-14-3-2-9-23(12-14)18-4-1-8-20-22-18/h1,4-6,8,11,14,16,21H,2-3,7,9-10,12H2/t14-,16-/m0/s1
InChIKeyUWCNQZYQZGHQMO-HOCLYGCPSA-N
MW344.46 g/mol
LogP3.41
Rot. Bonds3

About (3S)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-pyridazin-3-ylpiperidin-3-amine

(3S)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-pyridazin-3-ylpiperidin-3-amine (PubChem CID 98890979) has the molecular formula C18H21FN4S and a molecular weight of 344.46 g/mol. Its IUPAC name is (3S)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-pyridazin-3-ylpiperidin-3-amine.

Molecular Properties

Compound Name(3S)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-pyridazin-3-ylpiperidin-3-amine
PubChem CID98890979
Molecular FormulaC18H21FN4S
Molecular Weight344.46 g/mol
Exact Mass344.15
IUPAC Name(3S)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-pyridazin-3-ylpiperidin-3-amine
SMILESFc1ccc2c(c1)[C@@H](N[C@H]1CCCN(c3cccnn3)C1)CCS2
InChIInChI=1S/C18H21FN4S/c19-13-5-6-17-15(11-13)16(7-10-24-17)21-14-3-2-9-23(12-14)18-4-1-8-20-22-18/h1,4-6,8,11,14,16,21H,2-3,7,9-10,12H2/t14-,16-/m0/s1
InChIKeyUWCNQZYQZGHQMO-HOCLYGCPSA-N
XLogP3.41
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-pyridazin-3-ylpiperidin-3-amine?
The IUPAC name of (3S)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-pyridazin-3-ylpiperidin-3-amine (CID 98890979) is (3S)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-pyridazin-3-ylpiperidin-3-amine.
What is the SMILES notation for (3S)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-pyridazin-3-ylpiperidin-3-amine?
The canonical SMILES for (3S)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-pyridazin-3-ylpiperidin-3-amine is Fc1ccc2c(c1)[C@@H](N[C@H]1CCCN(c3cccnn3)C1)CCS2.
What is the InChIKey of (3S)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-pyridazin-3-ylpiperidin-3-amine?
The InChIKey is UWCNQZYQZGHQMO-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H21FN4S/c19-13-5-6-17-15(11-13)16(7-10-24-17)21-14-3-2-9-23(12-14)18-4-1-8-20-22-18/h1,4-6,8,11,14,16,21H,2-3,7,9-10,12H2/t14-,16-/m0/s1.
What are the key properties of (3S)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-pyridazin-3-ylpiperidin-3-amine?
(3S)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-pyridazin-3-ylpiperidin-3-amine has a molecular weight of 344.46 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-pyridazin-3-ylpiperidin-3-amine is sourced from PubChem (CID 98890979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).