N-tert-butylsulfanyl-1-(3-methyl-[1,2]oxazolo[5,4-c]pyridin-5-yl)methanamine

C12H17N3OS — CID 171517621

IUPACN-tert-butylsulfanyl-1-(3-methyl-[1,2]oxazolo[5,4-c]pyridin-5-yl)methanamine
SMILESCc1noc2cnc(CNSC(C)(C)C)cc12
InChIInChI=1S/C12H17N3OS/c1-8-10-5-9(6-14-17-12(2,3)4)13-7-11(10)16-15-8/h5,7,14H,6H2,1-4H3
InChIKeyYGDQQUHXSRBNBN-UHFFFAOYSA-N
MW251.35 g/mol
LogP3.07
Rot. Bonds3

About N-tert-butylsulfanyl-1-(3-methyl-[1,2]oxazolo[5,4-c]pyridin-5-yl)methanamine

N-tert-butylsulfanyl-1-(3-methyl-[1,2]oxazolo[5,4-c]pyridin-5-yl)methanamine (PubChem CID 171517621) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is N-tert-butylsulfanyl-1-(3-methyl-[1,2]oxazolo[5,4-c]pyridin-5-yl)methanamine.

Molecular Properties

Compound NameN-tert-butylsulfanyl-1-(3-methyl-[1,2]oxazolo[5,4-c]pyridin-5-yl)methanamine
PubChem CID171517621
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC NameN-tert-butylsulfanyl-1-(3-methyl-[1,2]oxazolo[5,4-c]pyridin-5-yl)methanamine
SMILESCc1noc2cnc(CNSC(C)(C)C)cc12
InChIInChI=1S/C12H17N3OS/c1-8-10-5-9(6-14-17-12(2,3)4)13-7-11(10)16-15-8/h5,7,14H,6H2,1-4H3
InChIKeyYGDQQUHXSRBNBN-UHFFFAOYSA-N
XLogP3.07
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butylsulfanyl-1-(3-methyl-[1,2]oxazolo[5,4-c]pyridin-5-yl)methanamine?
The IUPAC name of N-tert-butylsulfanyl-1-(3-methyl-[1,2]oxazolo[5,4-c]pyridin-5-yl)methanamine (CID 171517621) is N-tert-butylsulfanyl-1-(3-methyl-[1,2]oxazolo[5,4-c]pyridin-5-yl)methanamine.
What is the SMILES notation for N-tert-butylsulfanyl-1-(3-methyl-[1,2]oxazolo[5,4-c]pyridin-5-yl)methanamine?
The canonical SMILES for N-tert-butylsulfanyl-1-(3-methyl-[1,2]oxazolo[5,4-c]pyridin-5-yl)methanamine is Cc1noc2cnc(CNSC(C)(C)C)cc12.
What is the InChIKey of N-tert-butylsulfanyl-1-(3-methyl-[1,2]oxazolo[5,4-c]pyridin-5-yl)methanamine?
The InChIKey is YGDQQUHXSRBNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-8-10-5-9(6-14-17-12(2,3)4)13-7-11(10)16-15-8/h5,7,14H,6H2,1-4H3.
What are the key properties of N-tert-butylsulfanyl-1-(3-methyl-[1,2]oxazolo[5,4-c]pyridin-5-yl)methanamine?
N-tert-butylsulfanyl-1-(3-methyl-[1,2]oxazolo[5,4-c]pyridin-5-yl)methanamine has a molecular weight of 251.35 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylsulfanyl-1-(3-methyl-[1,2]oxazolo[5,4-c]pyridin-5-yl)methanamine is sourced from PubChem (CID 171517621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).