N-[5-[2-(4-chloro-2-fluoroanilino)ethyl]-2-pyridinyl]-4-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine

C23H23ClFN5S2 — CID 130236027

IUPACN-[5-[2-(4-chloro-2-fluoroanilino)ethyl]-2-pyridinyl]-4-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine
SMILESCc1nc(C(C)C)sc1-c1csc(Nc2ccc(CCNc3ccc(Cl)cc3F)cn2)n1
InChIInChI=1S/C23H23ClFN5S2/c1-13(2)22-28-14(3)21(32-22)19-12-31-23(29-19)30-20-7-4-15(11-27-20)8-9-26-18-6-5-16(24)10-17(18)25/h4-7,10-13,26H,8-9H2,1-3H3,(H,27,29,30)
InChIKeyRMECLSMPIUFBMV-UHFFFAOYSA-N
MW488.06 g/mol
LogP7.28
Rot. Bonds8

About N-[5-[2-(4-chloro-2-fluoroanilino)ethyl]-2-pyridinyl]-4-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine

N-[5-[2-(4-chloro-2-fluoroanilino)ethyl]-2-pyridinyl]-4-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine (PubChem CID 130236027) has the molecular formula C23H23ClFN5S2 and a molecular weight of 488.06 g/mol. Its IUPAC name is N-[5-[2-(4-chloro-2-fluoroanilino)ethyl]-2-pyridinyl]-4-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[5-[2-(4-chloro-2-fluoroanilino)ethyl]-2-pyridinyl]-4-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine
PubChem CID130236027
Molecular FormulaC23H23ClFN5S2
Molecular Weight488.06 g/mol
Exact Mass487.11
IUPAC NameN-[5-[2-(4-chloro-2-fluoroanilino)ethyl]-2-pyridinyl]-4-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine
SMILESCc1nc(C(C)C)sc1-c1csc(Nc2ccc(CCNc3ccc(Cl)cc3F)cn2)n1
InChIInChI=1S/C23H23ClFN5S2/c1-13(2)22-28-14(3)21(32-22)19-12-31-23(29-19)30-20-7-4-15(11-27-20)8-9-26-18-6-5-16(24)10-17(18)25/h4-7,10-13,26H,8-9H2,1-3H3,(H,27,29,30)
InChIKeyRMECLSMPIUFBMV-UHFFFAOYSA-N
XLogP7.28
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.06
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[5-[2-(4-chloro-2-fluoroanilino)ethyl]-2-pyridinyl]-4-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-chloro-2-fluoroanilino)ethyl]-2-pyridinyl]-4-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine?
The IUPAC name of N-[5-[2-(4-chloro-2-fluoroanilino)ethyl]-2-pyridinyl]-4-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine (CID 130236027) is N-[5-[2-(4-chloro-2-fluoroanilino)ethyl]-2-pyridinyl]-4-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[5-[2-(4-chloro-2-fluoroanilino)ethyl]-2-pyridinyl]-4-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[5-[2-(4-chloro-2-fluoroanilino)ethyl]-2-pyridinyl]-4-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine is Cc1nc(C(C)C)sc1-c1csc(Nc2ccc(CCNc3ccc(Cl)cc3F)cn2)n1.
What is the InChIKey of N-[5-[2-(4-chloro-2-fluoroanilino)ethyl]-2-pyridinyl]-4-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine?
The InChIKey is RMECLSMPIUFBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN5S2/c1-13(2)22-28-14(3)21(32-22)19-12-31-23(29-19)30-20-7-4-15(11-27-20)8-9-26-18-6-5-16(24)10-17(18)25/h4-7,10-13,26H,8-9H2,1-3H3,(H,27,29,30).
What are the key properties of N-[5-[2-(4-chloro-2-fluoroanilino)ethyl]-2-pyridinyl]-4-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine?
N-[5-[2-(4-chloro-2-fluoroanilino)ethyl]-2-pyridinyl]-4-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine has a molecular weight of 488.06 g/mol, XLogP of 7.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-chloro-2-fluoroanilino)ethyl]-2-pyridinyl]-4-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 130236027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).