[4-[4-(1,3-dihydrobenzo[de]isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone

C29H33N3O2S — CID 5020119

IUPAC[4-[4-(1,3-dihydrobenzo[de]isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
SMILESCC1(C)C(C(=O)N2CCC(c3nc(C(=O)N4Cc5cccc6cccc(c56)C4)cs3)CC2)C1(C)C
InChIInChI=1S/C29H33N3O2S/c1-28(2)24(29(28,3)4)27(34)31-13-11-19(12-14-31)25-30-22(17-35-25)26(33)32-15-20-9-5-7-18-8-6-10-21(16-32)23(18)20/h5-10,17,19,24H,11-16H2,1-4H3
InChIKeyPYXPQCAOICULGO-UHFFFAOYSA-N
MW487.67 g/mol
LogP5.84
Rot. Bonds3

About [4-[4-(1,3-dihydrobenzo[de]isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone

[4-[4-(1,3-dihydrobenzo[de]isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone (PubChem CID 5020119) has the molecular formula C29H33N3O2S and a molecular weight of 487.67 g/mol. Its IUPAC name is [4-[4-(1,3-dihydrobenzo[de]isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone.

Molecular Properties

Compound Name[4-[4-(1,3-dihydrobenzo[de]isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
PubChem CID5020119
Molecular FormulaC29H33N3O2S
Molecular Weight487.67 g/mol
Exact Mass487.23
IUPAC Name[4-[4-(1,3-dihydrobenzo[de]isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
SMILESCC1(C)C(C(=O)N2CCC(c3nc(C(=O)N4Cc5cccc6cccc(c56)C4)cs3)CC2)C1(C)C
InChIInChI=1S/C29H33N3O2S/c1-28(2)24(29(28,3)4)27(34)31-13-11-19(12-14-31)25-30-22(17-35-25)26(33)32-15-20-9-5-7-18-8-6-10-21(16-32)23(18)20/h5-10,17,19,24H,11-16H2,1-4H3
InChIKeyPYXPQCAOICULGO-UHFFFAOYSA-N
XLogP5.84
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.67
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-dihydrobenzo[de]isoquinolin-2-yl-[2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone
CID 3859388
[4-[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 3866782
N'-(pyridine-2-carbonyl)-2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbohydrazide
CID 3610090
N'-(2-chlorobenzoyl)-2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbohydrazide
CID 3586423
N'-[2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]thiadiazole-4-carbohydrazide
CID 3579880
N'-(pyridine-4-carbonyl)-2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbohydrazide
CID 3248199
N-(2,3-dihydro-1H-inden-5-yl)-2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3864446
N'-[2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]-2,1,3-benzoxadiazole-5-carbohydrazide
CID 3783062
N'-methyl-N'-quinoxalin-2-yl-2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbohydrazide
CID 3541032
2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-N-[3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propyl]-1,3-thiazole-4-carboxamide
CID 134091465
N-(2-morpholin-4-ylphenyl)-2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3283646
N-(2-methyl-1,3-benzothiazol-5-yl)-2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3833664

Frequently Asked Questions

What is the IUPAC name of [4-[4-(1,3-dihydrobenzo[de]isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
The IUPAC name of [4-[4-(1,3-dihydrobenzo[de]isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone (CID 5020119) is [4-[4-(1,3-dihydrobenzo[de]isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone.
What is the SMILES notation for [4-[4-(1,3-dihydrobenzo[de]isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
The canonical SMILES for [4-[4-(1,3-dihydrobenzo[de]isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone is CC1(C)C(C(=O)N2CCC(c3nc(C(=O)N4Cc5cccc6cccc(c56)C4)cs3)CC2)C1(C)C.
What is the InChIKey of [4-[4-(1,3-dihydrobenzo[de]isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
The InChIKey is PYXPQCAOICULGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O2S/c1-28(2)24(29(28,3)4)27(34)31-13-11-19(12-14-31)25-30-22(17-35-25)26(33)32-15-20-9-5-7-18-8-6-10-21(16-32)23(18)20/h5-10,17,19,24H,11-16H2,1-4H3.
What are the key properties of [4-[4-(1,3-dihydrobenzo[de]isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
[4-[4-(1,3-dihydrobenzo[de]isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone has a molecular weight of 487.67 g/mol, XLogP of 5.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(1,3-dihydrobenzo[de]isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone is sourced from PubChem (CID 5020119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).