2-amino-3-(1H-imidazol-5-yl)-1-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one

C28H37N5OS — CID 67165702

IUPAC2-amino-3-(1H-imidazol-5-yl)-1-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one
SMILESCC1(C)CCC(C)(C)c2cc(-c3csc(C4CCN(C(=O)C(N)Cc5cnc[nH]5)CC4)n3)ccc21
InChIInChI=1S/C28H37N5OS/c1-27(2)9-10-28(3,4)22-13-19(5-6-21(22)27)24-16-35-25(32-24)18-7-11-33(12-8-18)26(34)23(29)14-20-15-30-17-31-20/h5-6,13,15-18,23H,7-12,14,29H2,1-4H3,(H,30,31)
InChIKeyIVRLHKLBGXBURA-UHFFFAOYSA-N
MW491.71 g/mol
LogP5.16
Rot. Bonds5

About 2-amino-3-(1H-imidazol-5-yl)-1-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one

2-amino-3-(1H-imidazol-5-yl)-1-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one (PubChem CID 67165702) has the molecular formula C28H37N5OS and a molecular weight of 491.71 g/mol. Its IUPAC name is 2-amino-3-(1H-imidazol-5-yl)-1-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-amino-3-(1H-imidazol-5-yl)-1-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one
PubChem CID67165702
Molecular FormulaC28H37N5OS
Molecular Weight491.71 g/mol
Exact Mass491.27
IUPAC Name2-amino-3-(1H-imidazol-5-yl)-1-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one
SMILESCC1(C)CCC(C)(C)c2cc(-c3csc(C4CCN(C(=O)C(N)Cc5cnc[nH]5)CC4)n3)ccc21
InChIInChI=1S/C28H37N5OS/c1-27(2)9-10-28(3,4)22-13-19(5-6-21(22)27)24-16-35-25(32-24)18-7-11-33(12-8-18)26(34)23(29)14-20-15-30-17-31-20/h5-6,13,15-18,23H,7-12,14,29H2,1-4H3,(H,30,31)
InChIKeyIVRLHKLBGXBURA-UHFFFAOYSA-N
XLogP5.16
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.71
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1H-imidazol-5-yl)-1-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 2-amino-3-(1H-imidazol-5-yl)-1-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one (CID 67165702) is 2-amino-3-(1H-imidazol-5-yl)-1-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-amino-3-(1H-imidazol-5-yl)-1-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-amino-3-(1H-imidazol-5-yl)-1-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one is CC1(C)CCC(C)(C)c2cc(-c3csc(C4CCN(C(=O)C(N)Cc5cnc[nH]5)CC4)n3)ccc21.
What is the InChIKey of 2-amino-3-(1H-imidazol-5-yl)-1-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one?
The InChIKey is IVRLHKLBGXBURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5OS/c1-27(2)9-10-28(3,4)22-13-19(5-6-21(22)27)24-16-35-25(32-24)18-7-11-33(12-8-18)26(34)23(29)14-20-15-30-17-31-20/h5-6,13,15-18,23H,7-12,14,29H2,1-4H3,(H,30,31).
What are the key properties of 2-amino-3-(1H-imidazol-5-yl)-1-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one?
2-amino-3-(1H-imidazol-5-yl)-1-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one has a molecular weight of 491.71 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1H-imidazol-5-yl)-1-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 67165702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).