N-(1,3-benzothiazol-7-ylmethyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butanamide

C19H17N5O2S — CID 163314277

IUPACN-(1,3-benzothiazol-7-ylmethyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butanamide
SMILESO=C(CCCc1nc(-c2ccncc2)no1)NCc1cccc2ncsc12
InChIInChI=1S/C19H17N5O2S/c25-16(21-11-14-3-1-4-15-18(14)27-12-22-15)5-2-6-17-23-19(24-26-17)13-7-9-20-10-8-13/h1,3-4,7-10,12H,2,5-6,11H2,(H,21,25)
InChIKeyXLYIRVGEBXPZBA-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.38
Rot. Bonds7

About N-(1,3-benzothiazol-7-ylmethyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butanamide

N-(1,3-benzothiazol-7-ylmethyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butanamide (PubChem CID 163314277) has the molecular formula C19H17N5O2S and a molecular weight of 379.44 g/mol. Its IUPAC name is N-(1,3-benzothiazol-7-ylmethyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-7-ylmethyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butanamide
PubChem CID163314277
Molecular FormulaC19H17N5O2S
Molecular Weight379.44 g/mol
Exact Mass379.11
IUPAC NameN-(1,3-benzothiazol-7-ylmethyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butanamide
SMILESO=C(CCCc1nc(-c2ccncc2)no1)NCc1cccc2ncsc12
InChIInChI=1S/C19H17N5O2S/c25-16(21-11-14-3-1-4-15-18(14)27-12-22-15)5-2-6-17-23-19(24-26-17)13-7-9-20-10-8-13/h1,3-4,7-10,12H,2,5-6,11H2,(H,21,25)
InChIKeyXLYIRVGEBXPZBA-UHFFFAOYSA-N
XLogP3.38
TPSA93.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propanamide
CID 74251066
4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]butanamide
CID 131949873
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 20819490
N-(4-methylphenyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 23612263
N-(1,3-benzothiazol-7-ylmethyl)-2-[4-(hydroxymethyl)phenyl]acetamide
CID 163304872
N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 91828742
N-[(1S)-1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 124756756
N-(2-phenylethyl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanamide
CID 17101225
3-(2,4-dimethylphenyl)-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 134043007
N-[(1-ethylbenzimidazol-2-yl)methyl]-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanamide
CID 24549115
N-[(2-fluorophenyl)methyl]-2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methoxy]acetamide
CID 75538356
3-(3-methoxyphenyl)-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 134051001

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-7-ylmethyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butanamide?
The IUPAC name of N-(1,3-benzothiazol-7-ylmethyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butanamide (CID 163314277) is N-(1,3-benzothiazol-7-ylmethyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butanamide.
What is the SMILES notation for N-(1,3-benzothiazol-7-ylmethyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butanamide?
The canonical SMILES for N-(1,3-benzothiazol-7-ylmethyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butanamide is O=C(CCCc1nc(-c2ccncc2)no1)NCc1cccc2ncsc12.
What is the InChIKey of N-(1,3-benzothiazol-7-ylmethyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butanamide?
The InChIKey is XLYIRVGEBXPZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2S/c25-16(21-11-14-3-1-4-15-18(14)27-12-22-15)5-2-6-17-23-19(24-26-17)13-7-9-20-10-8-13/h1,3-4,7-10,12H,2,5-6,11H2,(H,21,25).
What are the key properties of N-(1,3-benzothiazol-7-ylmethyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butanamide?
N-(1,3-benzothiazol-7-ylmethyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butanamide has a molecular weight of 379.44 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-7-ylmethyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butanamide is sourced from PubChem (CID 163314277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).