N-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanamide

C21H25N5O2S — CID 46968294

IUPACN-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanamide
SMILESCC(C)(C)C1CCc2nc(NC(=O)CCc3nc(-c4cccnc4)no3)sc2C1
InChIInChI=1S/C21H25N5O2S/c1-21(2,3)14-6-7-15-16(11-14)29-20(23-15)24-17(27)8-9-18-25-19(26-28-18)13-5-4-10-22-12-13/h4-5,10,12,14H,6-9,11H2,1-3H3,(H,23,24,27)
InChIKeyIGHQWLUESKGWHH-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.31
Rot. Bonds5

About N-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanamide

N-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanamide (PubChem CID 46968294) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanamide.

Molecular Properties

Compound NameN-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanamide
PubChem CID46968294
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC NameN-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanamide
SMILESCC(C)(C)C1CCc2nc(NC(=O)CCc3nc(-c4cccnc4)no3)sc2C1
InChIInChI=1S/C21H25N5O2S/c1-21(2,3)14-6-7-15-16(11-14)29-20(23-15)24-17(27)8-9-18-25-19(26-28-18)13-5-4-10-22-12-13/h4-5,10,12,14H,6-9,11H2,1-3H3,(H,23,24,27)
InChIKeyIGHQWLUESKGWHH-UHFFFAOYSA-N
XLogP4.31
TPSA93.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanamide with MolForge

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Related Compounds

N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 55631662
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 55623845
N-(2-ethylsulfonylphenyl)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 55624880
N-(4-acetylphenyl)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 16765512
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 16592600
N-[4-(methylcarbamoylamino)phenyl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 55626773
N-(4-chloro-2-methylphenyl)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 53047544
N-(5-fluoro-2-methylphenyl)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 46459911
4-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanoylamino]benzamide
CID 51233758
4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-N-(1,3-thiazol-2-yl)butanamide
CID 17101575
tert-butyl 2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 24631677
N-prop-2-ynyl-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of N-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanamide?
The IUPAC name of N-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanamide (CID 46968294) is N-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanamide.
What is the SMILES notation for N-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanamide?
The canonical SMILES for N-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanamide is CC(C)(C)C1CCc2nc(NC(=O)CCc3nc(-c4cccnc4)no3)sc2C1.
What is the InChIKey of N-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanamide?
The InChIKey is IGHQWLUESKGWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-21(2,3)14-6-7-15-16(11-14)29-20(23-15)24-17(27)8-9-18-25-19(26-28-18)13-5-4-10-22-12-13/h4-5,10,12,14H,6-9,11H2,1-3H3,(H,23,24,27).
What are the key properties of N-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanamide?
N-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanamide has a molecular weight of 411.53 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanamide is sourced from PubChem (CID 46968294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).