1-(5-chloro-2-pyridinyl)-4-[3-(4-fluorophenyl)sulfanylpropyl]-1,4-diazepane

C19H23ClFN3S — CID 155554079

IUPAC1-(5-chloro-2-pyridinyl)-4-[3-(4-fluorophenyl)sulfanylpropyl]-1,4-diazepane
SMILESFc1ccc(SCCCN2CCCN(c3ccc(Cl)cn3)CC2)cc1
InChIInChI=1S/C19H23ClFN3S/c20-16-3-8-19(22-15-16)24-11-1-9-23(12-13-24)10-2-14-25-18-6-4-17(21)5-7-18/h3-8,15H,1-2,9-14H2
InChIKeyBLMUCJBVVUARNX-UHFFFAOYSA-N
MW379.93 g/mol
LogP4.57
Rot. Bonds6

About 1-(5-chloro-2-pyridinyl)-4-[3-(4-fluorophenyl)sulfanylpropyl]-1,4-diazepane

1-(5-chloro-2-pyridinyl)-4-[3-(4-fluorophenyl)sulfanylpropyl]-1,4-diazepane (PubChem CID 155554079) has the molecular formula C19H23ClFN3S and a molecular weight of 379.93 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-4-[3-(4-fluorophenyl)sulfanylpropyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(5-chloro-2-pyridinyl)-4-[3-(4-fluorophenyl)sulfanylpropyl]-1,4-diazepane
PubChem CID155554079
Molecular FormulaC19H23ClFN3S
Molecular Weight379.93 g/mol
Exact Mass379.13
IUPAC Name1-(5-chloro-2-pyridinyl)-4-[3-(4-fluorophenyl)sulfanylpropyl]-1,4-diazepane
SMILESFc1ccc(SCCCN2CCCN(c3ccc(Cl)cn3)CC2)cc1
InChIInChI=1S/C19H23ClFN3S/c20-16-3-8-19(22-15-16)24-11-1-9-23(12-13-24)10-2-14-25-18-6-4-17(21)5-7-18/h3-8,15H,1-2,9-14H2
InChIKeyBLMUCJBVVUARNX-UHFFFAOYSA-N
XLogP4.57
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.93
LogP ≤ 54.57
H-Bond Donors ≤ 50
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 1-(5-chloro-2-pyridinyl)-4-[3-(4-fluorophenyl)sulfanylpropyl]-1,4-diazepane?
The IUPAC name of 1-(5-chloro-2-pyridinyl)-4-[3-(4-fluorophenyl)sulfanylpropyl]-1,4-diazepane (CID 155554079) is 1-(5-chloro-2-pyridinyl)-4-[3-(4-fluorophenyl)sulfanylpropyl]-1,4-diazepane.
What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-4-[3-(4-fluorophenyl)sulfanylpropyl]-1,4-diazepane?
The canonical SMILES for 1-(5-chloro-2-pyridinyl)-4-[3-(4-fluorophenyl)sulfanylpropyl]-1,4-diazepane is Fc1ccc(SCCCN2CCCN(c3ccc(Cl)cn3)CC2)cc1.
What is the InChIKey of 1-(5-chloro-2-pyridinyl)-4-[3-(4-fluorophenyl)sulfanylpropyl]-1,4-diazepane?
The InChIKey is BLMUCJBVVUARNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClFN3S/c20-16-3-8-19(22-15-16)24-11-1-9-23(12-13-24)10-2-14-25-18-6-4-17(21)5-7-18/h3-8,15H,1-2,9-14H2.
What are the key properties of 1-(5-chloro-2-pyridinyl)-4-[3-(4-fluorophenyl)sulfanylpropyl]-1,4-diazepane?
1-(5-chloro-2-pyridinyl)-4-[3-(4-fluorophenyl)sulfanylpropyl]-1,4-diazepane has a molecular weight of 379.93 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-pyridinyl)-4-[3-(4-fluorophenyl)sulfanylpropyl]-1,4-diazepane is sourced from PubChem (CID 155554079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).