4-[2-[6-(1-imino-1-oxo-1,4-thiazinane-4-carbonyl)naphthalen-2-yl]ethylamino]quinoline-6-carbonitrile

C27H25N5O2S — CID 158872942

IUPAC4-[2-[6-(1-imino-1-oxo-1,4-thiazinane-4-carbonyl)naphthalen-2-yl]ethylamino]quinoline-6-carbonitrile
SMILES[H]N=S1(=O)CCN(C(=O)c2ccc3cc(CCNc4ccnc5ccc(C#N)cc45)ccc3c2)CC1
InChIInChI=1S/C27H25N5O2S/c28-18-20-2-6-25-24(16-20)26(8-10-31-25)30-9-7-19-1-3-22-17-23(5-4-21(22)15-19)27(33)32-11-13-35(29,34)14-12-32/h1-6,8,10,15-17,29H,7,9,11-14H2,(H,30,31)
InChIKeyJCBMNKGAZMDVPY-UHFFFAOYSA-N
MW483.60 g/mol
LogP4.42
Rot. Bonds5

About 4-[2-[6-(1-imino-1-oxo-1,4-thiazinane-4-carbonyl)naphthalen-2-yl]ethylamino]quinoline-6-carbonitrile

4-[2-[6-(1-imino-1-oxo-1,4-thiazinane-4-carbonyl)naphthalen-2-yl]ethylamino]quinoline-6-carbonitrile (PubChem CID 158872942) has the molecular formula C27H25N5O2S and a molecular weight of 483.60 g/mol. Its IUPAC name is 4-[2-[6-(1-imino-1-oxo-1,4-thiazinane-4-carbonyl)naphthalen-2-yl]ethylamino]quinoline-6-carbonitrile.

Molecular Properties

Compound Name4-[2-[6-(1-imino-1-oxo-1,4-thiazinane-4-carbonyl)naphthalen-2-yl]ethylamino]quinoline-6-carbonitrile
PubChem CID158872942
Molecular FormulaC27H25N5O2S
Molecular Weight483.60 g/mol
Exact Mass483.17
IUPAC Name4-[2-[6-(1-imino-1-oxo-1,4-thiazinane-4-carbonyl)naphthalen-2-yl]ethylamino]quinoline-6-carbonitrile
SMILES[H]N=S1(=O)CCN(C(=O)c2ccc3cc(CCNc4ccnc5ccc(C#N)cc45)ccc3c2)CC1
InChIInChI=1S/C27H25N5O2S/c28-18-20-2-6-25-24(16-20)26(8-10-31-25)30-9-7-19-1-3-22-17-23(5-4-21(22)15-19)27(33)32-11-13-35(29,34)14-12-32/h1-6,8,10,15-17,29H,7,9,11-14H2,(H,30,31)
InChIKeyJCBMNKGAZMDVPY-UHFFFAOYSA-N
XLogP4.42
TPSA109.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.60
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-(1-imino-1-oxo-1,4-thiazinane-4-carbonyl)naphthalen-2-yl]ethylamino]quinoline-6-carbonitrile?
The IUPAC name of 4-[2-[6-(1-imino-1-oxo-1,4-thiazinane-4-carbonyl)naphthalen-2-yl]ethylamino]quinoline-6-carbonitrile (CID 158872942) is 4-[2-[6-(1-imino-1-oxo-1,4-thiazinane-4-carbonyl)naphthalen-2-yl]ethylamino]quinoline-6-carbonitrile.
What is the SMILES notation for 4-[2-[6-(1-imino-1-oxo-1,4-thiazinane-4-carbonyl)naphthalen-2-yl]ethylamino]quinoline-6-carbonitrile?
The canonical SMILES for 4-[2-[6-(1-imino-1-oxo-1,4-thiazinane-4-carbonyl)naphthalen-2-yl]ethylamino]quinoline-6-carbonitrile is [H]N=S1(=O)CCN(C(=O)c2ccc3cc(CCNc4ccnc5ccc(C#N)cc45)ccc3c2)CC1.
What is the InChIKey of 4-[2-[6-(1-imino-1-oxo-1,4-thiazinane-4-carbonyl)naphthalen-2-yl]ethylamino]quinoline-6-carbonitrile?
The InChIKey is JCBMNKGAZMDVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2S/c28-18-20-2-6-25-24(16-20)26(8-10-31-25)30-9-7-19-1-3-22-17-23(5-4-21(22)15-19)27(33)32-11-13-35(29,34)14-12-32/h1-6,8,10,15-17,29H,7,9,11-14H2,(H,30,31).
What are the key properties of 4-[2-[6-(1-imino-1-oxo-1,4-thiazinane-4-carbonyl)naphthalen-2-yl]ethylamino]quinoline-6-carbonitrile?
4-[2-[6-(1-imino-1-oxo-1,4-thiazinane-4-carbonyl)naphthalen-2-yl]ethylamino]quinoline-6-carbonitrile has a molecular weight of 483.60 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-(1-imino-1-oxo-1,4-thiazinane-4-carbonyl)naphthalen-2-yl]ethylamino]quinoline-6-carbonitrile is sourced from PubChem (CID 158872942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).