2-[3-[(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-cyclohexylmethyl]phenyl]-1-(5-methoxypyrazin-2-yl)ethanone

C23H28N4O2S — CID 58376923

IUPAC2-[3-[(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-cyclohexylmethyl]phenyl]-1-(5-methoxypyrazin-2-yl)ethanone
SMILESCOc1cnc(C(=O)Cc2cccc(C(C3CCCCC3)C3CSC(N)=N3)c2)cn1
InChIInChI=1S/C23H28N4O2S/c1-29-21-13-25-18(12-26-21)20(28)11-15-6-5-9-17(10-15)22(16-7-3-2-4-8-16)19-14-30-23(24)27-19/h5-6,9-10,12-13,16,19,22H,2-4,7-8,11,14H2,1H3,(H2,24,27)
InChIKeyYUTRXBBOUUUBDI-UHFFFAOYSA-N
MW424.57 g/mol
LogP4.00
Rot. Bonds7

About 2-[3-[(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-cyclohexylmethyl]phenyl]-1-(5-methoxypyrazin-2-yl)ethanone

2-[3-[(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-cyclohexylmethyl]phenyl]-1-(5-methoxypyrazin-2-yl)ethanone (PubChem CID 58376923) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is 2-[3-[(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-cyclohexylmethyl]phenyl]-1-(5-methoxypyrazin-2-yl)ethanone.

Molecular Properties

Compound Name2-[3-[(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-cyclohexylmethyl]phenyl]-1-(5-methoxypyrazin-2-yl)ethanone
PubChem CID58376923
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Name2-[3-[(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-cyclohexylmethyl]phenyl]-1-(5-methoxypyrazin-2-yl)ethanone
SMILESCOc1cnc(C(=O)Cc2cccc(C(C3CCCCC3)C3CSC(N)=N3)c2)cn1
InChIInChI=1S/C23H28N4O2S/c1-29-21-13-25-18(12-26-21)20(28)11-15-6-5-9-17(10-15)22(16-7-3-2-4-8-16)19-14-30-23(24)27-19/h5-6,9-10,12-13,16,19,22H,2-4,7-8,11,14H2,1H3,(H2,24,27)
InChIKeyYUTRXBBOUUUBDI-UHFFFAOYSA-N
XLogP4.00
TPSA90.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-cyclohexylmethyl]phenyl]-1-(5-methoxypyrazin-2-yl)ethanone?
The IUPAC name of 2-[3-[(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-cyclohexylmethyl]phenyl]-1-(5-methoxypyrazin-2-yl)ethanone (CID 58376923) is 2-[3-[(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-cyclohexylmethyl]phenyl]-1-(5-methoxypyrazin-2-yl)ethanone.
What is the SMILES notation for 2-[3-[(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-cyclohexylmethyl]phenyl]-1-(5-methoxypyrazin-2-yl)ethanone?
The canonical SMILES for 2-[3-[(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-cyclohexylmethyl]phenyl]-1-(5-methoxypyrazin-2-yl)ethanone is COc1cnc(C(=O)Cc2cccc(C(C3CCCCC3)C3CSC(N)=N3)c2)cn1.
What is the InChIKey of 2-[3-[(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-cyclohexylmethyl]phenyl]-1-(5-methoxypyrazin-2-yl)ethanone?
The InChIKey is YUTRXBBOUUUBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-29-21-13-25-18(12-26-21)20(28)11-15-6-5-9-17(10-15)22(16-7-3-2-4-8-16)19-14-30-23(24)27-19/h5-6,9-10,12-13,16,19,22H,2-4,7-8,11,14H2,1H3,(H2,24,27).
What are the key properties of 2-[3-[(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-cyclohexylmethyl]phenyl]-1-(5-methoxypyrazin-2-yl)ethanone?
2-[3-[(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-cyclohexylmethyl]phenyl]-1-(5-methoxypyrazin-2-yl)ethanone has a molecular weight of 424.57 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-amino-4,5-dihydro-1,3-thiazol-4-yl)-cyclohexylmethyl]phenyl]-1-(5-methoxypyrazin-2-yl)ethanone is sourced from PubChem (CID 58376923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).