(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone

C28H31N5O2S — CID 59625837

IUPAC(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)CCN(Cc1ccccc1)C2)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1
InChIInChI=1S/C28H31N5O2S/c34-27(23-6-7-24-18-30(10-8-22(24)16-23)17-21-4-2-1-3-5-21)33-19-25(20-33)31-11-13-32(14-12-31)28(35)26-29-9-15-36-26/h1-7,9,15-16,25H,8,10-14,17-20H2
InChIKeyLAGGWUNLSDVYAZ-UHFFFAOYSA-N
MW501.66 g/mol
LogP2.98
Rot. Bonds5

About (2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone

(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone (PubChem CID 59625837) has the molecular formula C28H31N5O2S and a molecular weight of 501.66 g/mol. Its IUPAC name is (2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
PubChem CID59625837
Molecular FormulaC28H31N5O2S
Molecular Weight501.66 g/mol
Exact Mass501.22
IUPAC Name(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)CCN(Cc1ccccc1)C2)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1
InChIInChI=1S/C28H31N5O2S/c34-27(23-6-7-24-18-30(10-8-22(24)16-23)17-21-4-2-1-3-5-21)33-19-25(20-33)31-11-13-32(14-12-31)28(35)26-29-9-15-36-26/h1-7,9,15-16,25H,8,10-14,17-20H2
InChIKeyLAGGWUNLSDVYAZ-UHFFFAOYSA-N
XLogP2.98
TPSA59.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.66
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
The IUPAC name of (2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone (CID 59625837) is (2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone.
What is the SMILES notation for (2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
The canonical SMILES for (2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone is O=C(c1ccc2c(c1)CCN(Cc1ccccc1)C2)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1.
What is the InChIKey of (2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
The InChIKey is LAGGWUNLSDVYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2S/c34-27(23-6-7-24-18-30(10-8-22(24)16-23)17-21-4-2-1-3-5-21)33-19-25(20-33)31-11-13-32(14-12-31)28(35)26-29-9-15-36-26/h1-7,9,15-16,25H,8,10-14,17-20H2.
What are the key properties of (2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone has a molecular weight of 501.66 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 59625837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).