5-[[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,3-thiazole

C17H18N6S — CID 58395467

IUPAC5-[[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,3-thiazole
SMILESc1cc2c(ncc3ncn(C4CCN(Cc5cncs5)CC4)c32)[nH]1
InChIInChI=1S/C17H18N6S/c1-4-19-17-14(1)16-15(8-20-17)21-10-23(16)12-2-5-22(6-3-12)9-13-7-18-11-24-13/h1,4,7-8,10-12H,2-3,5-6,9H2,(H,19,20)
InChIKeyVSTUWBNNISFEPD-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.21
Rot. Bonds3

About 5-[[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,3-thiazole

5-[[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,3-thiazole (PubChem CID 58395467) has the molecular formula C17H18N6S and a molecular weight of 338.44 g/mol. Its IUPAC name is 5-[[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name5-[[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,3-thiazole
PubChem CID58395467
Molecular FormulaC17H18N6S
Molecular Weight338.44 g/mol
Exact Mass338.13
IUPAC Name5-[[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,3-thiazole
SMILESc1cc2c(ncc3ncn(C4CCN(Cc5cncs5)CC4)c32)[nH]1
InChIInChI=1S/C17H18N6S/c1-4-19-17-14(1)16-15(8-20-17)21-10-23(16)12-2-5-22(6-3-12)9-13-7-18-11-24-13/h1,4,7-8,10-12H,2-3,5-6,9H2,(H,19,20)
InChIKeyVSTUWBNNISFEPD-UHFFFAOYSA-N
XLogP3.21
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,3-thiazole with MolForge

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Related Compounds

(3r)-1-[5-Chloro-6-Ethyl-2-(Pyrido[2,3-B]pyrazin-7-Ylsulfanyl)-7h-Pyrrolo[2,3-D]pyrimidin-4-Yl]pyrrolidin-3-Amine
CID 70699434
6-(thiophen-3-yl)-5H-pyrrolo[2,3-b]pyrazine
CID 6538803
Ikk-IN-3
CID 10215156
N,12-dimethyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 20823960
12-methyl-4-phenyl-N-[2-(piperidin-1-yl)ethyl]-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 20823975
Dimethyl[2-({12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-yl}amino)ethyl]amine
CID 20823982
N-ethyl-12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 20824060
1-[4-Methyl-1-(Methylsulfonyl)piperidin-4-Yl]-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine
CID 56973424
1-(1-Benzylpiperidin-4-Yl)-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine
CID 56973425
2-Methyl-1-(Piperidin-4-Yl)-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine
CID 57339437
1-(Piperidin-4-Yl)-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine
CID 57339438
1-Cyclohexyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine
CID 58395044

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 5-[[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,3-thiazole (CID 58395467) is 5-[[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 5-[[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 5-[[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,3-thiazole is c1cc2c(ncc3ncn(C4CCN(Cc5cncs5)CC4)c32)[nH]1.
What is the InChIKey of 5-[[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,3-thiazole?
The InChIKey is VSTUWBNNISFEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6S/c1-4-19-17-14(1)16-15(8-20-17)21-10-23(16)12-2-5-22(6-3-12)9-13-7-18-11-24-13/h1,4,7-8,10-12H,2-3,5-6,9H2,(H,19,20).
What are the key properties of 5-[[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,3-thiazole?
5-[[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,3-thiazole has a molecular weight of 338.44 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 58395467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).