N-[2-methyl-1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C21H22N6OS — CID 133374764

IUPACN-[2-methyl-1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCC(C)C(Nc1ncnc2sc3c(c12)CCCC3)c1nc(-c2cccnc2)no1
InChIInChI=1S/C21H22N6OS/c1-12(2)17(20-26-18(27-28-20)13-6-5-9-22-10-13)25-19-16-14-7-3-4-8-15(14)29-21(16)24-11-23-19/h5-6,9-12,17H,3-4,7-8H2,1-2H3,(H,23,24,25)
InChIKeyXRNZEUUZJBJOIV-UHFFFAOYSA-N
MW406.52 g/mol
LogP4.82
Rot. Bonds5

About N-[2-methyl-1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

N-[2-methyl-1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 133374764) has the molecular formula C21H22N6OS and a molecular weight of 406.52 g/mol. Its IUPAC name is N-[2-methyl-1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-methyl-1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID133374764
Molecular FormulaC21H22N6OS
Molecular Weight406.52 g/mol
Exact Mass406.16
IUPAC NameN-[2-methyl-1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCC(C)C(Nc1ncnc2sc3c(c12)CCCC3)c1nc(-c2cccnc2)no1
InChIInChI=1S/C21H22N6OS/c1-12(2)17(20-26-18(27-28-20)13-6-5-9-22-10-13)25-19-16-14-7-3-4-8-15(14)29-21(16)24-11-23-19/h5-6,9-12,17H,3-4,7-8H2,1-2H3,(H,23,24,25)
InChIKeyXRNZEUUZJBJOIV-UHFFFAOYSA-N
XLogP4.82
TPSA89.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[2-methyl-1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

2-methyl-N-[2-methyl-1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl]-5,6,7,8-tetrahydroquinazolin-4-amine
CID 133472611
3-methyl-N-[2-methyl-1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl]-1,2,4-thiadiazol-5-amine
CID 133443819
(2R)-N-propyl-2-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propanamide
CID 40952476
4-[(1R,2S)-1-hydroxy-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propyl]phenol
CID 9110500
(2R)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propanoic acid
CID 919487
(2S,3S)-3-hydroxy-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)butanoic acid
CID 930203
N-[(1S)-1-phenylpropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 59322729
N-tert-butyl-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9279709
3-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)butanoic acid
CID 3757637
(2S)-3-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)butanoic acid
CID 705338
N-[(2S)-pentan-2-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 7831257
(1S,2R)-1-amino-1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-2-ol
CID 29300337

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[2-methyl-1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 133374764) is N-[2-methyl-1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-methyl-1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-methyl-1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is CC(C)C(Nc1ncnc2sc3c(c12)CCCC3)c1nc(-c2cccnc2)no1.
What is the InChIKey of N-[2-methyl-1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is XRNZEUUZJBJOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6OS/c1-12(2)17(20-26-18(27-28-20)13-6-5-9-22-10-13)25-19-16-14-7-3-4-8-15(14)29-21(16)24-11-23-19/h5-6,9-12,17H,3-4,7-8H2,1-2H3,(H,23,24,25).
What are the key properties of N-[2-methyl-1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
N-[2-methyl-1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 406.52 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 133374764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).