N-[6-[6-chloro-5-[[cyano(phenyl)methyl]amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide

C22H16ClN5OS — CID 122185879

IUPACN-[6-[6-chloro-5-[[cyano(phenyl)methyl]amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NC(C#N)c4ccccc4)c3)cc2s1
InChIInChI=1S/C22H16ClN5OS/c1-13(29)26-22-28-17-8-7-15(10-20(17)30-22)16-9-18(21(23)25-12-16)27-19(11-24)14-5-3-2-4-6-14/h2-10,12,19,27H,1H3,(H,26,28,29)
InChIKeyRUGCYCMPTFYHPF-UHFFFAOYSA-N
MW433.92 g/mol
LogP5.65
Rot. Bonds5

About N-[6-[6-chloro-5-[[cyano(phenyl)methyl]amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide

N-[6-[6-chloro-5-[[cyano(phenyl)methyl]amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 122185879) has the molecular formula C22H16ClN5OS and a molecular weight of 433.92 g/mol. Its IUPAC name is N-[6-[6-chloro-5-[[cyano(phenyl)methyl]amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[6-chloro-5-[[cyano(phenyl)methyl]amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
PubChem CID122185879
Molecular FormulaC22H16ClN5OS
Molecular Weight433.92 g/mol
Exact Mass433.08
IUPAC NameN-[6-[6-chloro-5-[[cyano(phenyl)methyl]amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NC(C#N)c4ccccc4)c3)cc2s1
InChIInChI=1S/C22H16ClN5OS/c1-13(29)26-22-28-17-8-7-15(10-20(17)30-22)16-9-18(21(23)25-12-16)27-19(11-24)14-5-3-2-4-6-14/h2-10,12,19,27H,1H3,(H,26,28,29)
InChIKeyRUGCYCMPTFYHPF-UHFFFAOYSA-N
XLogP5.65
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.92
LogP ≤ 55.65
H-Bond Donors ≤ 52
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 N-[6-[6-chloro-5-[[cyano(phenyl)methyl]amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[6-[6-chloro-5-[[cyano(phenyl)methyl]amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide (CID 122185879) is N-[6-[6-chloro-5-[[cyano(phenyl)methyl]amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[6-[6-chloro-5-[[cyano(phenyl)methyl]amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[6-[6-chloro-5-[[cyano(phenyl)methyl]amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NC(C#N)c4ccccc4)c3)cc2s1.
What is the InChIKey of N-[6-[6-chloro-5-[[cyano(phenyl)methyl]amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is RUGCYCMPTFYHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN5OS/c1-13(29)26-22-28-17-8-7-15(10-20(17)30-22)16-9-18(21(23)25-12-16)27-19(11-24)14-5-3-2-4-6-14/h2-10,12,19,27H,1H3,(H,26,28,29).
What are the key properties of N-[6-[6-chloro-5-[[cyano(phenyl)methyl]amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?
N-[6-[6-chloro-5-[[cyano(phenyl)methyl]amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 433.92 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[6-chloro-5-[[cyano(phenyl)methyl]amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 122185879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).