(6S)-3-pentylsulfanyl-6-pyridin-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C20H21N5OS — CID 6567604

IUPAC(6S)-3-pentylsulfanyl-6-pyridin-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCCCSc1nnc2c(n1)O[C@@H](c1cccnc1)Nc1ccccc1-2
InChIInChI=1S/C20H21N5OS/c1-2-3-6-12-27-20-23-19-17(24-25-20)15-9-4-5-10-16(15)22-18(26-19)14-8-7-11-21-13-14/h4-5,7-11,13,18,22H,2-3,6,12H2,1H3/t18-/m0/s1
InChIKeyDGAMWLUAPNZHBO-SFHVURJKSA-N
MW379.49 g/mol
LogP4.72
Rot. Bonds6

About (6S)-3-pentylsulfanyl-6-pyridin-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

(6S)-3-pentylsulfanyl-6-pyridin-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6567604) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is (6S)-3-pentylsulfanyl-6-pyridin-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name(6S)-3-pentylsulfanyl-6-pyridin-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6567604
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC Name(6S)-3-pentylsulfanyl-6-pyridin-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCCCSc1nnc2c(n1)O[C@@H](c1cccnc1)Nc1ccccc1-2
InChIInChI=1S/C20H21N5OS/c1-2-3-6-12-27-20-23-19-17(24-25-20)15-9-4-5-10-16(15)22-18(26-19)14-8-7-11-21-13-14/h4-5,7-11,13,18,22H,2-3,6,12H2,1H3/t18-/m0/s1
InChIKeyDGAMWLUAPNZHBO-SFHVURJKSA-N
XLogP4.72
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-pentylsulfanyl-6-pyridin-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of (6S)-3-pentylsulfanyl-6-pyridin-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6567604) is (6S)-3-pentylsulfanyl-6-pyridin-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for (6S)-3-pentylsulfanyl-6-pyridin-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for (6S)-3-pentylsulfanyl-6-pyridin-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCCCSc1nnc2c(n1)O[C@@H](c1cccnc1)Nc1ccccc1-2.
What is the InChIKey of (6S)-3-pentylsulfanyl-6-pyridin-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is DGAMWLUAPNZHBO-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21N5OS/c1-2-3-6-12-27-20-23-19-17(24-25-20)15-9-4-5-10-16(15)22-18(26-19)14-8-7-11-21-13-14/h4-5,7-11,13,18,22H,2-3,6,12H2,1H3/t18-/m0/s1.
What are the key properties of (6S)-3-pentylsulfanyl-6-pyridin-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
(6S)-3-pentylsulfanyl-6-pyridin-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 379.49 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-pentylsulfanyl-6-pyridin-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6567604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).