N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide

C20H20N4O3S — CID 55636454

IUPACN-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESO=C(CCN1C(=O)COc2ccccc21)NCCNc1nc2ccccc2s1
InChIInChI=1S/C20H20N4O3S/c25-18(9-12-24-15-6-2-3-7-16(15)27-13-19(24)26)21-10-11-22-20-23-14-5-1-4-8-17(14)28-20/h1-8H,9-13H2,(H,21,25)(H,22,23)
InChIKeyDJODDFHKEVDBAW-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.64
Rot. Bonds7

About N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide

N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (PubChem CID 55636454) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
PubChem CID55636454
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC NameN-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESO=C(CCN1C(=O)COc2ccccc21)NCCNc1nc2ccccc2s1
InChIInChI=1S/C20H20N4O3S/c25-18(9-12-24-15-6-2-3-7-16(15)27-13-19(24)26)21-10-11-22-20-23-14-5-1-4-8-17(14)28-20/h1-8H,9-13H2,(H,21,25)(H,22,23)
InChIKeyDJODDFHKEVDBAW-UHFFFAOYSA-N
XLogP2.64
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 8882494
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46455684
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 17448144
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 27701453
3-(3-oxo-1,4-benzoxazin-4-yl)-N-(2-thiophen-2-ylethyl)propanamide
CID 17403868
N-[2-(azepan-1-ium-1-yl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 3551660
N-(2-morpholin-4-ylethyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 3240979
3-(3-oxo-1,4-benzoxazin-4-yl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 55624895
2,2-dimethyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid
CID 119249168
N-(3-cyclopentylpropyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 38857092
N-(3-methylbutyl)-4-(3-oxo-1,4-benzoxazin-4-yl)butanamide
CID 42787992
4-[3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
CID 9224006

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (CID 55636454) is N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is O=C(CCN1C(=O)COc2ccccc21)NCCNc1nc2ccccc2s1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The InChIKey is DJODDFHKEVDBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c25-18(9-12-24-15-6-2-3-7-16(15)27-13-19(24)26)21-10-11-22-20-23-14-5-1-4-8-17(14)28-20/h1-8H,9-13H2,(H,21,25)(H,22,23).
What are the key properties of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide has a molecular weight of 396.47 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is sourced from PubChem (CID 55636454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).