2-[[6-[(5,6-dichloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

C20H19Cl2N5OS — CID 172814895

IUPAC2-[[6-[(5,6-dichloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESOC1CCCCC1Nc1nc2ccc(Cc3nc4nc(Cl)c(Cl)cc4[nH]3)cc2s1
InChIInChI=1S/C20H19Cl2N5OS/c21-11-9-14-19(27-18(11)22)26-17(23-14)8-10-5-6-13-16(7-10)29-20(25-13)24-12-3-1-2-4-15(12)28/h5-7,9,12,15,28H,1-4,8H2,(H,24,25)(H,23,26,27)
InChIKeySRHLAFADZAWXFK-UHFFFAOYSA-N
MW448.38 g/mol
LogP5.18
Rot. Bonds4

About 2-[[6-[(5,6-dichloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

2-[[6-[(5,6-dichloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (PubChem CID 172814895) has the molecular formula C20H19Cl2N5OS and a molecular weight of 448.38 g/mol. Its IUPAC name is 2-[[6-[(5,6-dichloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name2-[[6-[(5,6-dichloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
PubChem CID172814895
Molecular FormulaC20H19Cl2N5OS
Molecular Weight448.38 g/mol
Exact Mass447.07
IUPAC Name2-[[6-[(5,6-dichloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESOC1CCCCC1Nc1nc2ccc(Cc3nc4nc(Cl)c(Cl)cc4[nH]3)cc2s1
InChIInChI=1S/C20H19Cl2N5OS/c21-11-9-14-19(27-18(11)22)26-17(23-14)8-10-5-6-13-16(7-10)29-20(25-13)24-12-3-1-2-4-15(12)28/h5-7,9,12,15,28H,1-4,8H2,(H,24,25)(H,23,26,27)
InChIKeySRHLAFADZAWXFK-UHFFFAOYSA-N
XLogP5.18
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.38
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(5,6-dichloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 2-[[6-[(5,6-dichloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (CID 172814895) is 2-[[6-[(5,6-dichloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 2-[[6-[(5,6-dichloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 2-[[6-[(5,6-dichloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is OC1CCCCC1Nc1nc2ccc(Cc3nc4nc(Cl)c(Cl)cc4[nH]3)cc2s1.
What is the InChIKey of 2-[[6-[(5,6-dichloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The InChIKey is SRHLAFADZAWXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N5OS/c21-11-9-14-19(27-18(11)22)26-17(23-14)8-10-5-6-13-16(7-10)29-20(25-13)24-12-3-1-2-4-15(12)28/h5-7,9,12,15,28H,1-4,8H2,(H,24,25)(H,23,26,27).
What are the key properties of 2-[[6-[(5,6-dichloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
2-[[6-[(5,6-dichloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol has a molecular weight of 448.38 g/mol, XLogP of 5.18, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(5,6-dichloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 172814895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).