N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(6-chloro-3-pyridinyl)benzamide

C22H19ClN4OS — CID 57436459

IUPACN-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(6-chloro-3-pyridinyl)benzamide
SMILESO=C(NCCCNc1nsc2ccccc12)c1cccc(-c2ccc(Cl)nc2)c1
InChIInChI=1S/C22H19ClN4OS/c23-20-10-9-17(14-26-20)15-5-3-6-16(13-15)22(28)25-12-4-11-24-21-18-7-1-2-8-19(18)29-27-21/h1-3,5-10,13-14H,4,11-12H2,(H,24,27)(H,25,28)
InChIKeyFDLMXGXGHMDCQC-UHFFFAOYSA-N
MW422.94 g/mol
LogP5.24
Rot. Bonds7

About N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(6-chloro-3-pyridinyl)benzamide

N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(6-chloro-3-pyridinyl)benzamide (PubChem CID 57436459) has the molecular formula C22H19ClN4OS and a molecular weight of 422.94 g/mol. Its IUPAC name is N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(6-chloro-3-pyridinyl)benzamide.

Molecular Properties

Compound NameN-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(6-chloro-3-pyridinyl)benzamide
PubChem CID57436459
Molecular FormulaC22H19ClN4OS
Molecular Weight422.94 g/mol
Exact Mass422.10
IUPAC NameN-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(6-chloro-3-pyridinyl)benzamide
SMILESO=C(NCCCNc1nsc2ccccc12)c1cccc(-c2ccc(Cl)nc2)c1
InChIInChI=1S/C22H19ClN4OS/c23-20-10-9-17(14-26-20)15-5-3-6-16(13-15)22(28)25-12-4-11-24-21-18-7-1-2-8-19(18)29-27-21/h1-3,5-10,13-14H,4,11-12H2,(H,24,27)(H,25,28)
InChIKeyFDLMXGXGHMDCQC-UHFFFAOYSA-N
XLogP5.24
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.94
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-naphthalen-2-ylbenzamide
CID 57436455
N-[3-(1,2-benzothiazol-3-ylamino)propyl]pyridine-2-carboxamide
CID 11855264
tert-butyl 4-[3-[3-(1,2-benzothiazol-3-ylamino)propylcarbamoyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 57436552
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-[(4-benzylpiperazin-1-yl)methyl]benzamide
CID 57436332
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-2H-benzotriazole-5-carboxamide
CID 11856620
N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 57436494
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-chloro-3-nitrobenzamide
CID 57436330
N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide;ethane
CID 143285535
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(5-chloro-2-methoxyphenyl)benzamide
CID 58727173
N-[3-([1,2]thiazolo[5,4-b]pyridin-3-ylamino)propyl]-3-(trifluoromethoxy)benzamide
CID 57436526
1-N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-N-propan-2-ylbenzene-1,4-dicarboxamide
CID 58726928
N-[3-(1,2-benzothiazol-3-ylamino)propyl]-6-(2-pyridin-3-ylethylamino)pyridine-2-carboxamide
CID 58727179

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(6-chloro-3-pyridinyl)benzamide?
The IUPAC name of N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(6-chloro-3-pyridinyl)benzamide (CID 57436459) is N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(6-chloro-3-pyridinyl)benzamide.
What is the SMILES notation for N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(6-chloro-3-pyridinyl)benzamide?
The canonical SMILES for N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(6-chloro-3-pyridinyl)benzamide is O=C(NCCCNc1nsc2ccccc12)c1cccc(-c2ccc(Cl)nc2)c1.
What is the InChIKey of N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(6-chloro-3-pyridinyl)benzamide?
The InChIKey is FDLMXGXGHMDCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4OS/c23-20-10-9-17(14-26-20)15-5-3-6-16(13-15)22(28)25-12-4-11-24-21-18-7-1-2-8-19(18)29-27-21/h1-3,5-10,13-14H,4,11-12H2,(H,24,27)(H,25,28).
What are the key properties of N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(6-chloro-3-pyridinyl)benzamide?
N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(6-chloro-3-pyridinyl)benzamide has a molecular weight of 422.94 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(6-chloro-3-pyridinyl)benzamide is sourced from PubChem (CID 57436459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).