2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-8-[(3R)-piperidin-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole

C22H27N5OS — CID 67050642

IUPAC2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-8-[(3R)-piperidin-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
SMILESCc1nc(-c2nc3c(s2)CCOc2cc([C@H]4CCCNC4)ccc2-3)n(C(C)C)n1
InChIInChI=1S/C22H27N5OS/c1-13(2)27-21(24-14(3)26-27)22-25-20-17-7-6-15(16-5-4-9-23-12-16)11-18(17)28-10-8-19(20)29-22/h6-7,11,13,16,23H,4-5,8-10,12H2,1-3H3/t16-/m0/s1
InChIKeyCWKMTAPIKIHWGB-INIZCTEOSA-N
MW409.56 g/mol
LogP4.36
Rot. Bonds3

About 2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-8-[(3R)-piperidin-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole

2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-8-[(3R)-piperidin-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole (PubChem CID 67050642) has the molecular formula C22H27N5OS and a molecular weight of 409.56 g/mol. Its IUPAC name is 2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-8-[(3R)-piperidin-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole.

Molecular Properties

Compound Name2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-8-[(3R)-piperidin-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
PubChem CID67050642
Molecular FormulaC22H27N5OS
Molecular Weight409.56 g/mol
Exact Mass409.19
IUPAC Name2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-8-[(3R)-piperidin-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
SMILESCc1nc(-c2nc3c(s2)CCOc2cc([C@H]4CCCNC4)ccc2-3)n(C(C)C)n1
InChIInChI=1S/C22H27N5OS/c1-13(2)27-21(24-14(3)26-27)22-25-20-17-7-6-15(16-5-4-9-23-12-16)11-18(17)28-10-8-19(20)29-22/h6-7,11,13,16,23H,4-5,8-10,12H2,1-3H3/t16-/m0/s1
InChIKeyCWKMTAPIKIHWGB-INIZCTEOSA-N
XLogP4.36
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-8-[(3R)-piperidin-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-8-[(3R)-piperidin-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
The IUPAC name of 2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-8-[(3R)-piperidin-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole (CID 67050642) is 2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-8-[(3R)-piperidin-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole.
What is the SMILES notation for 2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-8-[(3R)-piperidin-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
The canonical SMILES for 2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-8-[(3R)-piperidin-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole is Cc1nc(-c2nc3c(s2)CCOc2cc([C@H]4CCCNC4)ccc2-3)n(C(C)C)n1.
What is the InChIKey of 2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-8-[(3R)-piperidin-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
The InChIKey is CWKMTAPIKIHWGB-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27N5OS/c1-13(2)27-21(24-14(3)26-27)22-25-20-17-7-6-15(16-5-4-9-23-12-16)11-18(17)28-10-8-19(20)29-22/h6-7,11,13,16,23H,4-5,8-10,12H2,1-3H3/t16-/m0/s1.
What are the key properties of 2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-8-[(3R)-piperidin-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-8-[(3R)-piperidin-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole has a molecular weight of 409.56 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-8-[(3R)-piperidin-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole is sourced from PubChem (CID 67050642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).