N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

C15H17N5OS — CID 133355631

IUPACN-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESCCC(Nc1ncnc2sc3c(c12)CCC3)c1noc(C)n1
InChIInChI=1S/C15H17N5OS/c1-3-10(13-18-8(2)21-20-13)19-14-12-9-5-4-6-11(9)22-15(12)17-7-16-14/h7,10H,3-6H2,1-2H3,(H,16,17,19)
InChIKeyNIDGQMRXBGXHOM-UHFFFAOYSA-N
MW315.40 g/mol
LogP3.43
Rot. Bonds4

About N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (PubChem CID 133355631) has the molecular formula C15H17N5OS and a molecular weight of 315.40 g/mol. Its IUPAC name is N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.

Molecular Properties

Compound NameN-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
PubChem CID133355631
Molecular FormulaC15H17N5OS
Molecular Weight315.40 g/mol
Exact Mass315.12
IUPAC NameN-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESCCC(Nc1ncnc2sc3c(c12)CCC3)c1noc(C)n1
InChIInChI=1S/C15H17N5OS/c1-3-10(13-18-8(2)21-20-13)19-14-12-9-5-4-6-11(9)22-15(12)17-7-16-14/h7,10H,3-6H2,1-2H3,(H,16,17,19)
InChIKeyNIDGQMRXBGXHOM-UHFFFAOYSA-N
XLogP3.43
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine with MolForge

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Related Compounds

N-[(1S)-1-phenylpropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 59322729
6-ethyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]thieno[2,3-d]pyrimidin-4-amine
CID 133355761
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
(2S,3S)-3-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pentanoate
CID 2176926
(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
N-(2-methylpropyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 4689752
(2R)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-2-(3,4,5-trifluorophenyl)ethanol
CID 99714049
ethyl 4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pentanoate
CID 133407095
1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propan-2-ol
CID 2926596
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-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 133355766

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The IUPAC name of N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (CID 133355631) is N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.
What is the SMILES notation for N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The canonical SMILES for N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is CCC(Nc1ncnc2sc3c(c12)CCC3)c1noc(C)n1.
What is the InChIKey of N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The InChIKey is NIDGQMRXBGXHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5OS/c1-3-10(13-18-8(2)21-20-13)19-14-12-9-5-4-6-11(9)22-15(12)17-7-16-14/h7,10H,3-6H2,1-2H3,(H,16,17,19).
What are the key properties of N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine has a molecular weight of 315.40 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is sourced from PubChem (CID 133355631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).