2-chloro-5-methoxy-6-methyl-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-pyridin-4-ylpyridine-3-carboxamide

C24H22ClN5O3S — CID 171532777

IUPAC2-chloro-5-methoxy-6-methyl-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-pyridin-4-ylpyridine-3-carboxamide
SMILESCOc1c(C)nc(Cl)c(C(=O)Nc2nc3ccc(N4CCOCC4)cc3s2)c1-c1ccncc1
InChIInChI=1S/C24H22ClN5O3S/c1-14-21(32-2)19(15-5-7-26-8-6-15)20(22(25)27-14)23(31)29-24-28-17-4-3-16(13-18(17)34-24)30-9-11-33-12-10-30/h3-8,13H,9-12H2,1-2H3,(H,28,29,31)
InChIKeyWJGAYENLZKYYHU-UHFFFAOYSA-N
MW495.99 g/mol
LogP4.81
Rot. Bonds5

About 2-chloro-5-methoxy-6-methyl-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-pyridin-4-ylpyridine-3-carboxamide

2-chloro-5-methoxy-6-methyl-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-pyridin-4-ylpyridine-3-carboxamide (PubChem CID 171532777) has the molecular formula C24H22ClN5O3S and a molecular weight of 495.99 g/mol. Its IUPAC name is 2-chloro-5-methoxy-6-methyl-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-pyridin-4-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-5-methoxy-6-methyl-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-pyridin-4-ylpyridine-3-carboxamide
PubChem CID171532777
Molecular FormulaC24H22ClN5O3S
Molecular Weight495.99 g/mol
Exact Mass495.11
IUPAC Name2-chloro-5-methoxy-6-methyl-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-pyridin-4-ylpyridine-3-carboxamide
SMILESCOc1c(C)nc(Cl)c(C(=O)Nc2nc3ccc(N4CCOCC4)cc3s2)c1-c1ccncc1
InChIInChI=1S/C24H22ClN5O3S/c1-14-21(32-2)19(15-5-7-26-8-6-15)20(22(25)27-14)23(31)29-24-28-17-4-3-16(13-18(17)34-24)30-9-11-33-12-10-30/h3-8,13H,9-12H2,1-2H3,(H,28,29,31)
InChIKeyWJGAYENLZKYYHU-UHFFFAOYSA-N
XLogP4.81
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.99
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)benzamide
CID 40613036
N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-propan-2-ylbenzamide
CID 40606717
5-chloro-2-methoxy-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 3941772
2-chloro-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)acetamide
CID 17244599
N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-phenylbenzamide
CID 40613052
N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)-3-propan-2-yloxybenzamide
CID 40604029
2-chloro-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 4685074
2-methoxy-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 5213183
N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]-4-propan-2-ylbenzamide
CID 4275001
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylbenzamide
CID 146405944
4-fluoro-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 3542044
4-ethoxy-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 4000752

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methoxy-6-methyl-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-pyridin-4-ylpyridine-3-carboxamide?
The IUPAC name of 2-chloro-5-methoxy-6-methyl-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-pyridin-4-ylpyridine-3-carboxamide (CID 171532777) is 2-chloro-5-methoxy-6-methyl-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-pyridin-4-ylpyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-5-methoxy-6-methyl-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-pyridin-4-ylpyridine-3-carboxamide?
The canonical SMILES for 2-chloro-5-methoxy-6-methyl-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-pyridin-4-ylpyridine-3-carboxamide is COc1c(C)nc(Cl)c(C(=O)Nc2nc3ccc(N4CCOCC4)cc3s2)c1-c1ccncc1.
What is the InChIKey of 2-chloro-5-methoxy-6-methyl-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-pyridin-4-ylpyridine-3-carboxamide?
The InChIKey is WJGAYENLZKYYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O3S/c1-14-21(32-2)19(15-5-7-26-8-6-15)20(22(25)27-14)23(31)29-24-28-17-4-3-16(13-18(17)34-24)30-9-11-33-12-10-30/h3-8,13H,9-12H2,1-2H3,(H,28,29,31).
What are the key properties of 2-chloro-5-methoxy-6-methyl-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-pyridin-4-ylpyridine-3-carboxamide?
2-chloro-5-methoxy-6-methyl-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-pyridin-4-ylpyridine-3-carboxamide has a molecular weight of 495.99 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methoxy-6-methyl-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-pyridin-4-ylpyridine-3-carboxamide is sourced from PubChem (CID 171532777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).