3-[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-ylidene]propan-1-ol

C25H34N2OS — CID 123664455

IUPAC3-[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-ylidene]propan-1-ol
SMILESCC1(C)CCC(C)(C)c2cc(-c3csc(N4CCC(=CCCO)CC4)n3)ccc21
InChIInChI=1S/C25H34N2OS/c1-24(2)11-12-25(3,4)21-16-19(7-8-20(21)24)22-17-29-23(26-22)27-13-9-18(10-14-27)6-5-15-28/h6-8,16-17,28H,5,9-15H2,1-4H3
InChIKeyNZGCHSAYQPOCAQ-UHFFFAOYSA-N
MW410.63 g/mol
LogP6.07
Rot. Bonds4

About 3-[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-ylidene]propan-1-ol

3-[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-ylidene]propan-1-ol (PubChem CID 123664455) has the molecular formula C25H34N2OS and a molecular weight of 410.63 g/mol. Its IUPAC name is 3-[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-ylidene]propan-1-ol.

Molecular Properties

Compound Name3-[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-ylidene]propan-1-ol
PubChem CID123664455
Molecular FormulaC25H34N2OS
Molecular Weight410.63 g/mol
Exact Mass410.24
IUPAC Name3-[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-ylidene]propan-1-ol
SMILESCC1(C)CCC(C)(C)c2cc(-c3csc(N4CCC(=CCCO)CC4)n3)ccc21
InChIInChI=1S/C25H34N2OS/c1-24(2)11-12-25(3,4)21-16-19(7-8-20(21)24)22-17-29-23(26-22)27-13-9-18(10-14-27)6-5-15-28/h6-8,16-17,28H,5,9-15H2,1-4H3
InChIKeyNZGCHSAYQPOCAQ-UHFFFAOYSA-N
XLogP6.07
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.63
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-ylidene]propan-1-ol?
The IUPAC name of 3-[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-ylidene]propan-1-ol (CID 123664455) is 3-[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-ylidene]propan-1-ol.
What is the SMILES notation for 3-[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-ylidene]propan-1-ol?
The canonical SMILES for 3-[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-ylidene]propan-1-ol is CC1(C)CCC(C)(C)c2cc(-c3csc(N4CCC(=CCCO)CC4)n3)ccc21.
What is the InChIKey of 3-[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-ylidene]propan-1-ol?
The InChIKey is NZGCHSAYQPOCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2OS/c1-24(2)11-12-25(3,4)21-16-19(7-8-20(21)24)22-17-29-23(26-22)27-13-9-18(10-14-27)6-5-15-28/h6-8,16-17,28H,5,9-15H2,1-4H3.
What are the key properties of 3-[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-ylidene]propan-1-ol?
3-[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-ylidene]propan-1-ol has a molecular weight of 410.63 g/mol, XLogP of 6.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-ylidene]propan-1-ol is sourced from PubChem (CID 123664455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).