N-[3-(2-bromo-4-fluorophenoxy)-5-(3-methoxyphenyl)sulfanyl-2-pyridinyl]-4-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-2-amine

C30H32BrFN4O2S2 — CID 87418265

IUPACN-[3-(2-bromo-4-fluorophenoxy)-5-(3-methoxyphenyl)sulfanyl-2-pyridinyl]-4-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-2-amine
SMILESCOc1cccc(Sc2cnc(Nc3nc(C4CCN(C(C)(C)C)CC4)cs3)c(Oc3ccc(F)cc3Br)c2)c1
InChIInChI=1S/C30H32BrFN4O2S2/c1-30(2,3)36-12-10-19(11-13-36)25-18-39-29(34-25)35-28-27(38-26-9-8-20(32)14-24(26)31)16-23(17-33-28)40-22-7-5-6-21(15-22)37-4/h5-9,14-19H,10-13H2,1-4H3,(H,33,34,35)
InChIKeyLRVKJSNIQARAQU-UHFFFAOYSA-N
MW643.65 g/mol
LogP9.11
Rot. Bonds8

About N-[3-(2-bromo-4-fluorophenoxy)-5-(3-methoxyphenyl)sulfanyl-2-pyridinyl]-4-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-2-amine

N-[3-(2-bromo-4-fluorophenoxy)-5-(3-methoxyphenyl)sulfanyl-2-pyridinyl]-4-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-2-amine (PubChem CID 87418265) has the molecular formula C30H32BrFN4O2S2 and a molecular weight of 643.65 g/mol. Its IUPAC name is N-[3-(2-bromo-4-fluorophenoxy)-5-(3-methoxyphenyl)sulfanyl-2-pyridinyl]-4-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[3-(2-bromo-4-fluorophenoxy)-5-(3-methoxyphenyl)sulfanyl-2-pyridinyl]-4-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-2-amine
PubChem CID87418265
Molecular FormulaC30H32BrFN4O2S2
Molecular Weight643.65 g/mol
Exact Mass642.11
IUPAC NameN-[3-(2-bromo-4-fluorophenoxy)-5-(3-methoxyphenyl)sulfanyl-2-pyridinyl]-4-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-2-amine
SMILESCOc1cccc(Sc2cnc(Nc3nc(C4CCN(C(C)(C)C)CC4)cs3)c(Oc3ccc(F)cc3Br)c2)c1
InChIInChI=1S/C30H32BrFN4O2S2/c1-30(2,3)36-12-10-19(11-13-36)25-18-39-29(34-25)35-28-27(38-26-9-8-20(32)14-24(26)31)16-23(17-33-28)40-22-7-5-6-21(15-22)37-4/h5-9,14-19H,10-13H2,1-4H3,(H,33,34,35)
InChIKeyLRVKJSNIQARAQU-UHFFFAOYSA-N
XLogP9.11
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.65
LogP ≤ 59.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-bromo-4-fluorophenoxy)-5-(3-methoxyphenyl)sulfanyl-2-pyridinyl]-4-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-2-amine?
The IUPAC name of N-[3-(2-bromo-4-fluorophenoxy)-5-(3-methoxyphenyl)sulfanyl-2-pyridinyl]-4-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-2-amine (CID 87418265) is N-[3-(2-bromo-4-fluorophenoxy)-5-(3-methoxyphenyl)sulfanyl-2-pyridinyl]-4-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[3-(2-bromo-4-fluorophenoxy)-5-(3-methoxyphenyl)sulfanyl-2-pyridinyl]-4-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[3-(2-bromo-4-fluorophenoxy)-5-(3-methoxyphenyl)sulfanyl-2-pyridinyl]-4-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-2-amine is COc1cccc(Sc2cnc(Nc3nc(C4CCN(C(C)(C)C)CC4)cs3)c(Oc3ccc(F)cc3Br)c2)c1.
What is the InChIKey of N-[3-(2-bromo-4-fluorophenoxy)-5-(3-methoxyphenyl)sulfanyl-2-pyridinyl]-4-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-2-amine?
The InChIKey is LRVKJSNIQARAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32BrFN4O2S2/c1-30(2,3)36-12-10-19(11-13-36)25-18-39-29(34-25)35-28-27(38-26-9-8-20(32)14-24(26)31)16-23(17-33-28)40-22-7-5-6-21(15-22)37-4/h5-9,14-19H,10-13H2,1-4H3,(H,33,34,35).
What are the key properties of N-[3-(2-bromo-4-fluorophenoxy)-5-(3-methoxyphenyl)sulfanyl-2-pyridinyl]-4-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-2-amine?
N-[3-(2-bromo-4-fluorophenoxy)-5-(3-methoxyphenyl)sulfanyl-2-pyridinyl]-4-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-2-amine has a molecular weight of 643.65 g/mol, XLogP of 9.11, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-bromo-4-fluorophenoxy)-5-(3-methoxyphenyl)sulfanyl-2-pyridinyl]-4-(1-tert-butylpiperidin-4-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 87418265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).