N-[2-[(2-ethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-methylbutanamide

C20H22N6O2S2 — CID 22577394

IUPACN-[2-[(2-ethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-methylbutanamide
SMILESCCc1nc2nc(CSc3nc4ccc(NC(=O)CC(C)C)cc4s3)cc(=O)n2[nH]1
InChIInChI=1S/C20H22N6O2S2/c1-4-16-24-19-22-13(9-18(28)26(19)25-16)10-29-20-23-14-6-5-12(8-15(14)30-20)21-17(27)7-11(2)3/h5-6,8-9,11H,4,7,10H2,1-3H3,(H,21,27)(H,22,24,25)
InChIKeyWYKZUDRHUXROQU-UHFFFAOYSA-N
MW442.57 g/mol
LogP3.87
Rot. Bonds7

About N-[2-[(2-ethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-methylbutanamide

N-[2-[(2-ethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-methylbutanamide (PubChem CID 22577394) has the molecular formula C20H22N6O2S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is N-[2-[(2-ethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[2-[(2-ethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-methylbutanamide
PubChem CID22577394
Molecular FormulaC20H22N6O2S2
Molecular Weight442.57 g/mol
Exact Mass442.12
IUPAC NameN-[2-[(2-ethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-methylbutanamide
SMILESCCc1nc2nc(CSc3nc4ccc(NC(=O)CC(C)C)cc4s3)cc(=O)n2[nH]1
InChIInChI=1S/C20H22N6O2S2/c1-4-16-24-19-22-13(9-18(28)26(19)25-16)10-29-20-23-14-6-5-12(8-15(14)30-20)21-17(27)7-11(2)3/h5-6,8-9,11H,4,7,10H2,1-3H3,(H,21,27)(H,22,24,25)
InChIKeyWYKZUDRHUXROQU-UHFFFAOYSA-N
XLogP3.87
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-[(2-ethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-methylbutanamide with MolForge

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Related Compounds

N-[2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-methylbutanamide
CID 20939393
ethyl 2-[[6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 23613268
N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]butanamide
CID 20939456
N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
CID 20939372
N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]pentanamide
CID 20939457
2,5-diethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 114514224
3-methyl-N-[2-[2-(3-methylphenoxy)ethylsulfanyl]-1,3-benzothiazol-6-yl]butanamide
CID 23613231
N-(2-ethynyl-1,3-benzothiazol-6-yl)-3-methylbutanamide
CID 130283691
N-[2-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 1018290
N-[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 1135122
N-[2-[(6,8-dimethyl-4-oxo-1H-quinolin-2-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]propanamide
CID 22580286
N-[2-(2-methylpropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 937136

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-ethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-methylbutanamide?
The IUPAC name of N-[2-[(2-ethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-methylbutanamide (CID 22577394) is N-[2-[(2-ethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-methylbutanamide.
What is the SMILES notation for N-[2-[(2-ethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-methylbutanamide?
The canonical SMILES for N-[2-[(2-ethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-methylbutanamide is CCc1nc2nc(CSc3nc4ccc(NC(=O)CC(C)C)cc4s3)cc(=O)n2[nH]1.
What is the InChIKey of N-[2-[(2-ethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-methylbutanamide?
The InChIKey is WYKZUDRHUXROQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2S2/c1-4-16-24-19-22-13(9-18(28)26(19)25-16)10-29-20-23-14-6-5-12(8-15(14)30-20)21-17(27)7-11(2)3/h5-6,8-9,11H,4,7,10H2,1-3H3,(H,21,27)(H,22,24,25).
What are the key properties of N-[2-[(2-ethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-methylbutanamide?
N-[2-[(2-ethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-methylbutanamide has a molecular weight of 442.57 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-ethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-methylbutanamide is sourced from PubChem (CID 22577394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).