N-(cyclopropylmethyl)-2-(5-methylsulfanyl-3-pyridinyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine

C20H22N4OS — CID 155032578

IUPACN-(cyclopropylmethyl)-2-(5-methylsulfanyl-3-pyridinyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine
SMILESCSc1cncc(-c2nc3cc(NCC4CC4)cc4c3n2CCCO4)c1
InChIInChI=1S/C20H22N4OS/c1-26-16-7-14(11-21-12-16)20-23-17-8-15(22-10-13-3-4-13)9-18-19(17)24(20)5-2-6-25-18/h7-9,11-13,22H,2-6,10H2,1H3
InChIKeyBGCYEYSAHFMLCA-UHFFFAOYSA-N
MW366.49 g/mol
LogP4.42
Rot. Bonds5

About N-(cyclopropylmethyl)-2-(5-methylsulfanyl-3-pyridinyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine

N-(cyclopropylmethyl)-2-(5-methylsulfanyl-3-pyridinyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine (PubChem CID 155032578) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-(5-methylsulfanyl-3-pyridinyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-(5-methylsulfanyl-3-pyridinyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine
PubChem CID155032578
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC NameN-(cyclopropylmethyl)-2-(5-methylsulfanyl-3-pyridinyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine
SMILESCSc1cncc(-c2nc3cc(NCC4CC4)cc4c3n2CCCO4)c1
InChIInChI=1S/C20H22N4OS/c1-26-16-7-14(11-21-12-16)20-23-17-8-15(22-10-13-3-4-13)9-18-19(17)24(20)5-2-6-25-18/h7-9,11-13,22H,2-6,10H2,1H3
InChIKeyBGCYEYSAHFMLCA-UHFFFAOYSA-N
XLogP4.42
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(cyclopropylmethyl)-2-(5-methylsulfanyl-3-pyridinyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-(5-methylsulfanyl-3-pyridinyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine?
The IUPAC name of N-(cyclopropylmethyl)-2-(5-methylsulfanyl-3-pyridinyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine (CID 155032578) is N-(cyclopropylmethyl)-2-(5-methylsulfanyl-3-pyridinyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine.
What is the SMILES notation for N-(cyclopropylmethyl)-2-(5-methylsulfanyl-3-pyridinyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine?
The canonical SMILES for N-(cyclopropylmethyl)-2-(5-methylsulfanyl-3-pyridinyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine is CSc1cncc(-c2nc3cc(NCC4CC4)cc4c3n2CCCO4)c1.
What is the InChIKey of N-(cyclopropylmethyl)-2-(5-methylsulfanyl-3-pyridinyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine?
The InChIKey is BGCYEYSAHFMLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-26-16-7-14(11-21-12-16)20-23-17-8-15(22-10-13-3-4-13)9-18-19(17)24(20)5-2-6-25-18/h7-9,11-13,22H,2-6,10H2,1H3.
What are the key properties of N-(cyclopropylmethyl)-2-(5-methylsulfanyl-3-pyridinyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine?
N-(cyclopropylmethyl)-2-(5-methylsulfanyl-3-pyridinyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine has a molecular weight of 366.49 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-(5-methylsulfanyl-3-pyridinyl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-amine is sourced from PubChem (CID 155032578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).