4-[2-[(1R,3R)-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-1H-imidazol-5-yl]-1,3-thiazole

C22H23N5OS — CID 127031773

IUPAC4-[2-[(1R,3R)-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-1H-imidazol-5-yl]-1,3-thiazole
SMILESc1ccc2c3c([nH]c2c1)[C@@H](C1CCOCC1)N[C@@H](c1ncc(-c2cscn2)[nH]1)C3
InChIInChI=1S/C22H23N5OS/c1-2-4-16-14(3-1)15-9-17(22-23-10-18(27-22)19-11-29-12-24-19)26-20(21(15)25-16)13-5-7-28-8-6-13/h1-4,10-13,17,20,25-26H,5-9H2,(H,23,27)/t17-,20-/m1/s1
InChIKeyLRBVXOXANRZCJA-YLJYHZDGSA-N
MW405.53 g/mol
LogP4.37
Rot. Bonds3

About 4-[2-[(1R,3R)-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-1H-imidazol-5-yl]-1,3-thiazole

4-[2-[(1R,3R)-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-1H-imidazol-5-yl]-1,3-thiazole (PubChem CID 127031773) has the molecular formula C22H23N5OS and a molecular weight of 405.53 g/mol. Its IUPAC name is 4-[2-[(1R,3R)-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-1H-imidazol-5-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-[2-[(1R,3R)-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-1H-imidazol-5-yl]-1,3-thiazole
PubChem CID127031773
Molecular FormulaC22H23N5OS
Molecular Weight405.53 g/mol
Exact Mass405.16
IUPAC Name4-[2-[(1R,3R)-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-1H-imidazol-5-yl]-1,3-thiazole
SMILESc1ccc2c3c([nH]c2c1)[C@@H](C1CCOCC1)N[C@@H](c1ncc(-c2cscn2)[nH]1)C3
InChIInChI=1S/C22H23N5OS/c1-2-4-16-14(3-1)15-9-17(22-23-10-18(27-22)19-11-29-12-24-19)26-20(21(15)25-16)13-5-7-28-8-6-13/h1-4,10-13,17,20,25-26H,5-9H2,(H,23,27)/t17-,20-/m1/s1
InChIKeyLRBVXOXANRZCJA-YLJYHZDGSA-N
XLogP4.37
TPSA78.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 4-[2-[(1R,3R)-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-1H-imidazol-5-yl]-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1R,3R)-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-1H-imidazol-5-yl]-1,3-thiazole?
The IUPAC name of 4-[2-[(1R,3R)-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-1H-imidazol-5-yl]-1,3-thiazole (CID 127031773) is 4-[2-[(1R,3R)-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-1H-imidazol-5-yl]-1,3-thiazole.
What is the SMILES notation for 4-[2-[(1R,3R)-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-1H-imidazol-5-yl]-1,3-thiazole?
The canonical SMILES for 4-[2-[(1R,3R)-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-1H-imidazol-5-yl]-1,3-thiazole is c1ccc2c3c([nH]c2c1)[C@@H](C1CCOCC1)N[C@@H](c1ncc(-c2cscn2)[nH]1)C3.
What is the InChIKey of 4-[2-[(1R,3R)-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-1H-imidazol-5-yl]-1,3-thiazole?
The InChIKey is LRBVXOXANRZCJA-YLJYHZDGSA-N. The full InChI is InChI=1S/C22H23N5OS/c1-2-4-16-14(3-1)15-9-17(22-23-10-18(27-22)19-11-29-12-24-19)26-20(21(15)25-16)13-5-7-28-8-6-13/h1-4,10-13,17,20,25-26H,5-9H2,(H,23,27)/t17-,20-/m1/s1.
What are the key properties of 4-[2-[(1R,3R)-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-1H-imidazol-5-yl]-1,3-thiazole?
4-[2-[(1R,3R)-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-1H-imidazol-5-yl]-1,3-thiazole has a molecular weight of 405.53 g/mol, XLogP of 4.37, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1R,3R)-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-1H-imidazol-5-yl]-1,3-thiazole is sourced from PubChem (CID 127031773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).