(6S)-6-methyl-4-(6-methylquinazolin-4-yl)-1,4-thiazepane 1,1-dioxide

C15H19N3O2S — CID 164638939

IUPAC(6S)-6-methyl-4-(6-methylquinazolin-4-yl)-1,4-thiazepane 1,1-dioxide
SMILESCc1ccc2ncnc(N3CCS(=O)(=O)C[C@@H](C)C3)c2c1
InChIInChI=1S/C15H19N3O2S/c1-11-3-4-14-13(7-11)15(17-10-16-14)18-5-6-21(19,20)9-12(2)8-18/h3-4,7,10,12H,5-6,8-9H2,1-2H3/t12-/m0/s1
InChIKeyHQHSHYGTKISKMQ-LBPRGKRZSA-N
MW305.40 g/mol
LogP1.81
Rot. Bonds1

About (6S)-6-methyl-4-(6-methylquinazolin-4-yl)-1,4-thiazepane 1,1-dioxide

(6S)-6-methyl-4-(6-methylquinazolin-4-yl)-1,4-thiazepane 1,1-dioxide (PubChem CID 164638939) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is (6S)-6-methyl-4-(6-methylquinazolin-4-yl)-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name(6S)-6-methyl-4-(6-methylquinazolin-4-yl)-1,4-thiazepane 1,1-dioxide
PubChem CID164638939
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name(6S)-6-methyl-4-(6-methylquinazolin-4-yl)-1,4-thiazepane 1,1-dioxide
SMILESCc1ccc2ncnc(N3CCS(=O)(=O)C[C@@H](C)C3)c2c1
InChIInChI=1S/C15H19N3O2S/c1-11-3-4-14-13(7-11)15(17-10-16-14)18-5-6-21(19,20)9-12(2)8-18/h3-4,7,10,12H,5-6,8-9H2,1-2H3/t12-/m0/s1
InChIKeyHQHSHYGTKISKMQ-LBPRGKRZSA-N
XLogP1.81
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-methyl-4-(6-methylquinazolin-4-yl)-1,4-thiazepane 1,1-dioxide?
The IUPAC name of (6S)-6-methyl-4-(6-methylquinazolin-4-yl)-1,4-thiazepane 1,1-dioxide (CID 164638939) is (6S)-6-methyl-4-(6-methylquinazolin-4-yl)-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for (6S)-6-methyl-4-(6-methylquinazolin-4-yl)-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for (6S)-6-methyl-4-(6-methylquinazolin-4-yl)-1,4-thiazepane 1,1-dioxide is Cc1ccc2ncnc(N3CCS(=O)(=O)C[C@@H](C)C3)c2c1.
What is the InChIKey of (6S)-6-methyl-4-(6-methylquinazolin-4-yl)-1,4-thiazepane 1,1-dioxide?
The InChIKey is HQHSHYGTKISKMQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-11-3-4-14-13(7-11)15(17-10-16-14)18-5-6-21(19,20)9-12(2)8-18/h3-4,7,10,12H,5-6,8-9H2,1-2H3/t12-/m0/s1.
What are the key properties of (6S)-6-methyl-4-(6-methylquinazolin-4-yl)-1,4-thiazepane 1,1-dioxide?
(6S)-6-methyl-4-(6-methylquinazolin-4-yl)-1,4-thiazepane 1,1-dioxide has a molecular weight of 305.40 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-methyl-4-(6-methylquinazolin-4-yl)-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 164638939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).