5-[5-[4-[(3S)-3,4-dimethylpiperazin-1-yl]-1-(2-methoxyethyl)imidazo[4,5-c]pyridin-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole

C25H28N8OS — CID 53476124

IUPAC5-[5-[4-[(3S)-3,4-dimethylpiperazin-1-yl]-1-(2-methoxyethyl)imidazo[4,5-c]pyridin-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole
SMILESCOCCn1c(-c2cnc(-c3ccc4scnc4c3)[nH]2)nc2c(N3CCN(C)[C@@H](C)C3)nccc21
InChIInChI=1S/C25H28N8OS/c1-16-14-32(9-8-31(16)2)25-22-20(6-7-26-25)33(10-11-34-3)24(30-22)19-13-27-23(29-19)17-4-5-21-18(12-17)28-15-35-21/h4-7,12-13,15-16H,8-11,14H2,1-3H3,(H,27,29)/t16-/m0/s1
InChIKeySCYAHEYPEOWLQZ-INIZCTEOSA-N
MW488.62 g/mol
LogP3.88
Rot. Bonds6

About 5-[5-[4-[(3S)-3,4-dimethylpiperazin-1-yl]-1-(2-methoxyethyl)imidazo[4,5-c]pyridin-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole

5-[5-[4-[(3S)-3,4-dimethylpiperazin-1-yl]-1-(2-methoxyethyl)imidazo[4,5-c]pyridin-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole (PubChem CID 53476124) has the molecular formula C25H28N8OS and a molecular weight of 488.62 g/mol. Its IUPAC name is 5-[5-[4-[(3S)-3,4-dimethylpiperazin-1-yl]-1-(2-methoxyethyl)imidazo[4,5-c]pyridin-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name5-[5-[4-[(3S)-3,4-dimethylpiperazin-1-yl]-1-(2-methoxyethyl)imidazo[4,5-c]pyridin-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole
PubChem CID53476124
Molecular FormulaC25H28N8OS
Molecular Weight488.62 g/mol
Exact Mass488.21
IUPAC Name5-[5-[4-[(3S)-3,4-dimethylpiperazin-1-yl]-1-(2-methoxyethyl)imidazo[4,5-c]pyridin-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole
SMILESCOCCn1c(-c2cnc(-c3ccc4scnc4c3)[nH]2)nc2c(N3CCN(C)[C@@H](C)C3)nccc21
InChIInChI=1S/C25H28N8OS/c1-16-14-32(9-8-31(16)2)25-22-20(6-7-26-25)33(10-11-34-3)24(30-22)19-13-27-23(29-19)17-4-5-21-18(12-17)28-15-35-21/h4-7,12-13,15-16H,8-11,14H2,1-3H3,(H,27,29)/t16-/m0/s1
InChIKeySCYAHEYPEOWLQZ-INIZCTEOSA-N
XLogP3.88
TPSA87.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-[(3S)-3,4-dimethylpiperazin-1-yl]-1-(2-methoxyethyl)imidazo[4,5-c]pyridin-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole?
The IUPAC name of 5-[5-[4-[(3S)-3,4-dimethylpiperazin-1-yl]-1-(2-methoxyethyl)imidazo[4,5-c]pyridin-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole (CID 53476124) is 5-[5-[4-[(3S)-3,4-dimethylpiperazin-1-yl]-1-(2-methoxyethyl)imidazo[4,5-c]pyridin-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole.
What is the SMILES notation for 5-[5-[4-[(3S)-3,4-dimethylpiperazin-1-yl]-1-(2-methoxyethyl)imidazo[4,5-c]pyridin-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole?
The canonical SMILES for 5-[5-[4-[(3S)-3,4-dimethylpiperazin-1-yl]-1-(2-methoxyethyl)imidazo[4,5-c]pyridin-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole is COCCn1c(-c2cnc(-c3ccc4scnc4c3)[nH]2)nc2c(N3CCN(C)[C@@H](C)C3)nccc21.
What is the InChIKey of 5-[5-[4-[(3S)-3,4-dimethylpiperazin-1-yl]-1-(2-methoxyethyl)imidazo[4,5-c]pyridin-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole?
The InChIKey is SCYAHEYPEOWLQZ-INIZCTEOSA-N. The full InChI is InChI=1S/C25H28N8OS/c1-16-14-32(9-8-31(16)2)25-22-20(6-7-26-25)33(10-11-34-3)24(30-22)19-13-27-23(29-19)17-4-5-21-18(12-17)28-15-35-21/h4-7,12-13,15-16H,8-11,14H2,1-3H3,(H,27,29)/t16-/m0/s1.
What are the key properties of 5-[5-[4-[(3S)-3,4-dimethylpiperazin-1-yl]-1-(2-methoxyethyl)imidazo[4,5-c]pyridin-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole?
5-[5-[4-[(3S)-3,4-dimethylpiperazin-1-yl]-1-(2-methoxyethyl)imidazo[4,5-c]pyridin-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole has a molecular weight of 488.62 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-[(3S)-3,4-dimethylpiperazin-1-yl]-1-(2-methoxyethyl)imidazo[4,5-c]pyridin-2-yl]-1H-imidazol-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 53476124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).