N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzamide

C20H19N5O2S — CID 91103732

IUPACN-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzamide
SMILESCc1cc(=O)n(-c2ccc(C(=O)NCCNc3nsc4ccccc34)cc2)[nH]1
InChIInChI=1S/C20H19N5O2S/c1-13-12-18(26)25(23-13)15-8-6-14(7-9-15)20(27)22-11-10-21-19-16-4-2-3-5-17(16)28-24-19/h2-9,12,23H,10-11H2,1H3,(H,21,24)(H,22,27)
InChIKeyHIMCNHCBFOKGHA-UHFFFAOYSA-N
MW393.47 g/mol
LogP2.93
Rot. Bonds6

About N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzamide

N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzamide (PubChem CID 91103732) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzamide
PubChem CID91103732
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC NameN-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzamide
SMILESCc1cc(=O)n(-c2ccc(C(=O)NCCNc3nsc4ccccc34)cc2)[nH]1
InChIInChI=1S/C20H19N5O2S/c1-13-12-18(26)25(23-13)15-8-6-14(7-9-15)20(27)22-11-10-21-19-16-4-2-3-5-17(16)28-24-19/h2-9,12,23H,10-11H2,1H3,(H,21,24)(H,22,27)
InChIKeyHIMCNHCBFOKGHA-UHFFFAOYSA-N
XLogP2.93
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-N-propan-2-ylbenzene-1,4-dicarboxamide
CID 58726928
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-2H-benzotriazole-5-carboxamide
CID 11856620
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-fluoro-4-(trifluoromethyl)benzamide
CID 57436450
tert-butyl 2-[4-[2-(1,2-benzothiazol-3-ylamino)ethylcarbamoyl]phenoxy]acetate
CID 58726992
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1-methylpyrrole-2-carboxamide
CID 11855263
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-methylpyridine-2-carboxamide
CID 11856359
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-chloro-3-nitrobenzamide
CID 57436330
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]-4-(5-chloro-2-methoxyphenyl)benzamide
CID 58727173
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-naphthalen-2-ylbenzamide
CID 57436455
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-methyl-1H-indole-2-carboxamide
CID 11854233
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-2,5-difluorobenzamide
CID 57436445

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzamide?
The IUPAC name of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzamide (CID 91103732) is N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzamide.
What is the SMILES notation for N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzamide?
The canonical SMILES for N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzamide is Cc1cc(=O)n(-c2ccc(C(=O)NCCNc3nsc4ccccc34)cc2)[nH]1.
What is the InChIKey of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzamide?
The InChIKey is HIMCNHCBFOKGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-13-12-18(26)25(23-13)15-8-6-14(7-9-15)20(27)22-11-10-21-19-16-4-2-3-5-17(16)28-24-19/h2-9,12,23H,10-11H2,1H3,(H,21,24)(H,22,27).
What are the key properties of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzamide?
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzamide has a molecular weight of 393.47 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzamide is sourced from PubChem (CID 91103732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).