N-[5-chloro-4-(1,4-dioxan-2-ylmethylamino)-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine

C14H15ClFN3O2S2 — CID 166786014

IUPACN-[5-chloro-4-(1,4-dioxan-2-ylmethylamino)-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine
SMILESFc1cc(NCC2COCCO2)c(Cl)cc1SNc1nccs1
InChIInChI=1S/C14H15ClFN3O2S2/c15-10-5-13(23-19-14-17-1-4-22-14)11(16)6-12(10)18-7-9-8-20-2-3-21-9/h1,4-6,9,18H,2-3,7-8H2,(H,17,19)
InChIKeyAGWNBSXWHBPHQT-UHFFFAOYSA-N
MW375.88 g/mol
LogP3.88
Rot. Bonds6

About N-[5-chloro-4-(1,4-dioxan-2-ylmethylamino)-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine

N-[5-chloro-4-(1,4-dioxan-2-ylmethylamino)-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine (PubChem CID 166786014) has the molecular formula C14H15ClFN3O2S2 and a molecular weight of 375.88 g/mol. Its IUPAC name is N-[5-chloro-4-(1,4-dioxan-2-ylmethylamino)-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[5-chloro-4-(1,4-dioxan-2-ylmethylamino)-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine
PubChem CID166786014
Molecular FormulaC14H15ClFN3O2S2
Molecular Weight375.88 g/mol
Exact Mass375.03
IUPAC NameN-[5-chloro-4-(1,4-dioxan-2-ylmethylamino)-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine
SMILESFc1cc(NCC2COCCO2)c(Cl)cc1SNc1nccs1
InChIInChI=1S/C14H15ClFN3O2S2/c15-10-5-13(23-19-14-17-1-4-22-14)11(16)6-12(10)18-7-9-8-20-2-3-21-9/h1,4-6,9,18H,2-3,7-8H2,(H,17,19)
InChIKeyAGWNBSXWHBPHQT-UHFFFAOYSA-N
XLogP3.88
TPSA55.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-(1,4-dioxan-2-ylmethylamino)-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine?
The IUPAC name of N-[5-chloro-4-(1,4-dioxan-2-ylmethylamino)-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine (CID 166786014) is N-[5-chloro-4-(1,4-dioxan-2-ylmethylamino)-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[5-chloro-4-(1,4-dioxan-2-ylmethylamino)-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[5-chloro-4-(1,4-dioxan-2-ylmethylamino)-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine is Fc1cc(NCC2COCCO2)c(Cl)cc1SNc1nccs1.
What is the InChIKey of N-[5-chloro-4-(1,4-dioxan-2-ylmethylamino)-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine?
The InChIKey is AGWNBSXWHBPHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFN3O2S2/c15-10-5-13(23-19-14-17-1-4-22-14)11(16)6-12(10)18-7-9-8-20-2-3-21-9/h1,4-6,9,18H,2-3,7-8H2,(H,17,19).
What are the key properties of N-[5-chloro-4-(1,4-dioxan-2-ylmethylamino)-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine?
N-[5-chloro-4-(1,4-dioxan-2-ylmethylamino)-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine has a molecular weight of 375.88 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-(1,4-dioxan-2-ylmethylamino)-2-fluorophenyl]sulfanyl-1,3-thiazol-2-amine is sourced from PubChem (CID 166786014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).