N-(4-chloro-1-benzothiophen-3-yl)-N-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyridin-4-amine

C23H17ClFN3OS — CID 19360176

IUPACN-(4-chloro-1-benzothiophen-3-yl)-N-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyridin-4-amine
SMILESFc1ccc2c(CCCN(c3ccncc3)c3csc4cccc(Cl)c34)noc2c1
InChIInChI=1S/C23H17ClFN3OS/c24-18-3-1-5-22-23(18)20(14-30-22)28(16-8-10-26-11-9-16)12-2-4-19-17-7-6-15(25)13-21(17)29-27-19/h1,3,5-11,13-14H,2,4,12H2
InChIKeyBYBQRVDZWVWSGA-UHFFFAOYSA-N
MW437.93 g/mol
LogP7.00
Rot. Bonds6

About N-(4-chloro-1-benzothiophen-3-yl)-N-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyridin-4-amine

N-(4-chloro-1-benzothiophen-3-yl)-N-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyridin-4-amine (PubChem CID 19360176) has the molecular formula C23H17ClFN3OS and a molecular weight of 437.93 g/mol. Its IUPAC name is N-(4-chloro-1-benzothiophen-3-yl)-N-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyridin-4-amine.

Molecular Properties

Compound NameN-(4-chloro-1-benzothiophen-3-yl)-N-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyridin-4-amine
PubChem CID19360176
Molecular FormulaC23H17ClFN3OS
Molecular Weight437.93 g/mol
Exact Mass437.08
IUPAC NameN-(4-chloro-1-benzothiophen-3-yl)-N-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyridin-4-amine
SMILESFc1ccc2c(CCCN(c3ccncc3)c3csc4cccc(Cl)c34)noc2c1
InChIInChI=1S/C23H17ClFN3OS/c24-18-3-1-5-22-23(18)20(14-30-22)28(16-8-10-26-11-9-16)12-2-4-19-17-7-6-15(25)13-21(17)29-27-19/h1,3,5-11,13-14H,2,4,12H2
InChIKeyBYBQRVDZWVWSGA-UHFFFAOYSA-N
XLogP7.00
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.93
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1-benzothiophen-3-yl)-N-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyridin-4-amine?
The IUPAC name of N-(4-chloro-1-benzothiophen-3-yl)-N-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyridin-4-amine (CID 19360176) is N-(4-chloro-1-benzothiophen-3-yl)-N-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyridin-4-amine.
What is the SMILES notation for N-(4-chloro-1-benzothiophen-3-yl)-N-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyridin-4-amine?
The canonical SMILES for N-(4-chloro-1-benzothiophen-3-yl)-N-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyridin-4-amine is Fc1ccc2c(CCCN(c3ccncc3)c3csc4cccc(Cl)c34)noc2c1.
What is the InChIKey of N-(4-chloro-1-benzothiophen-3-yl)-N-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyridin-4-amine?
The InChIKey is BYBQRVDZWVWSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN3OS/c24-18-3-1-5-22-23(18)20(14-30-22)28(16-8-10-26-11-9-16)12-2-4-19-17-7-6-15(25)13-21(17)29-27-19/h1,3,5-11,13-14H,2,4,12H2.
What are the key properties of N-(4-chloro-1-benzothiophen-3-yl)-N-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyridin-4-amine?
N-(4-chloro-1-benzothiophen-3-yl)-N-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyridin-4-amine has a molecular weight of 437.93 g/mol, XLogP of 7.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1-benzothiophen-3-yl)-N-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyridin-4-amine is sourced from PubChem (CID 19360176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).