2-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinoline-8-carbonitrile

C23H21N7OS — CID 126691396

IUPAC2-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinoline-8-carbonitrile
SMILESCc1nn2cc(Cc3nc4cnc5ccc(C#N)cc5c4n3[C@@H]3CCO[C@H](C)C3)nc2s1
InChIInChI=1S/C23H21N7OS/c1-13-7-17(5-6-31-13)30-21(9-16-12-29-23(26-16)32-14(2)28-29)27-20-11-25-19-4-3-15(10-24)8-18(19)22(20)30/h3-4,8,11-13,17H,5-7,9H2,1-2H3/t13-,17-/m1/s1
InChIKeyKECXJZVVOPGFGQ-CXAGYDPISA-N
MW443.54 g/mol
LogP4.20
Rot. Bonds3

About 2-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinoline-8-carbonitrile

2-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinoline-8-carbonitrile (PubChem CID 126691396) has the molecular formula C23H21N7OS and a molecular weight of 443.54 g/mol. Its IUPAC name is 2-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinoline-8-carbonitrile.

Molecular Properties

Compound Name2-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinoline-8-carbonitrile
PubChem CID126691396
Molecular FormulaC23H21N7OS
Molecular Weight443.54 g/mol
Exact Mass443.15
IUPAC Name2-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinoline-8-carbonitrile
SMILESCc1nn2cc(Cc3nc4cnc5ccc(C#N)cc5c4n3[C@@H]3CCO[C@H](C)C3)nc2s1
InChIInChI=1S/C23H21N7OS/c1-13-7-17(5-6-31-13)30-21(9-16-12-29-23(26-16)32-14(2)28-29)27-20-11-25-19-4-3-15(10-24)8-18(19)22(20)30/h3-4,8,11-13,17H,5-7,9H2,1-2H3/t13-,17-/m1/s1
InChIKeyKECXJZVVOPGFGQ-CXAGYDPISA-N
XLogP4.20
TPSA93.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinoline-8-carbonitrile?
The IUPAC name of 2-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinoline-8-carbonitrile (CID 126691396) is 2-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinoline-8-carbonitrile.
What is the SMILES notation for 2-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinoline-8-carbonitrile?
The canonical SMILES for 2-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinoline-8-carbonitrile is Cc1nn2cc(Cc3nc4cnc5ccc(C#N)cc5c4n3[C@@H]3CCO[C@H](C)C3)nc2s1.
What is the InChIKey of 2-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinoline-8-carbonitrile?
The InChIKey is KECXJZVVOPGFGQ-CXAGYDPISA-N. The full InChI is InChI=1S/C23H21N7OS/c1-13-7-17(5-6-31-13)30-21(9-16-12-29-23(26-16)32-14(2)28-29)27-20-11-25-19-4-3-15(10-24)8-18(19)22(20)30/h3-4,8,11-13,17H,5-7,9H2,1-2H3/t13-,17-/m1/s1.
What are the key properties of 2-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinoline-8-carbonitrile?
2-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinoline-8-carbonitrile has a molecular weight of 443.54 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinoline-8-carbonitrile is sourced from PubChem (CID 126691396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).