(3S)-3-[(4-aminoquinazolin-2-yl)methylsulfanyl]azepan-2-one

C15H18N4OS — CID 95763740

IUPAC(3S)-3-[(4-aminoquinazolin-2-yl)methylsulfanyl]azepan-2-one
SMILESNc1nc(CS[C@H]2CCCCNC2=O)nc2ccccc12
InChIInChI=1S/C15H18N4OS/c16-14-10-5-1-2-6-11(10)18-13(19-14)9-21-12-7-3-4-8-17-15(12)20/h1-2,5-6,12H,3-4,7-9H2,(H,17,20)(H2,16,18,19)/t12-/m0/s1
InChIKeyLLAFEUBLWGENRD-LBPRGKRZSA-N
MW302.40 g/mol
LogP2.11
Rot. Bonds3

About (3S)-3-[(4-aminoquinazolin-2-yl)methylsulfanyl]azepan-2-one

(3S)-3-[(4-aminoquinazolin-2-yl)methylsulfanyl]azepan-2-one (PubChem CID 95763740) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is (3S)-3-[(4-aminoquinazolin-2-yl)methylsulfanyl]azepan-2-one.

Molecular Properties

Compound Name(3S)-3-[(4-aminoquinazolin-2-yl)methylsulfanyl]azepan-2-one
PubChem CID95763740
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name(3S)-3-[(4-aminoquinazolin-2-yl)methylsulfanyl]azepan-2-one
SMILESNc1nc(CS[C@H]2CCCCNC2=O)nc2ccccc12
InChIInChI=1S/C15H18N4OS/c16-14-10-5-1-2-6-11(10)18-13(19-14)9-21-12-7-3-4-8-17-15(12)20/h1-2,5-6,12H,3-4,7-9H2,(H,17,20)(H2,16,18,19)/t12-/m0/s1
InChIKeyLLAFEUBLWGENRD-LBPRGKRZSA-N
XLogP2.11
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-aminoquinazolin-2-yl)methylsulfanyl]azepan-2-one?
The IUPAC name of (3S)-3-[(4-aminoquinazolin-2-yl)methylsulfanyl]azepan-2-one (CID 95763740) is (3S)-3-[(4-aminoquinazolin-2-yl)methylsulfanyl]azepan-2-one.
What is the SMILES notation for (3S)-3-[(4-aminoquinazolin-2-yl)methylsulfanyl]azepan-2-one?
The canonical SMILES for (3S)-3-[(4-aminoquinazolin-2-yl)methylsulfanyl]azepan-2-one is Nc1nc(CS[C@H]2CCCCNC2=O)nc2ccccc12.
What is the InChIKey of (3S)-3-[(4-aminoquinazolin-2-yl)methylsulfanyl]azepan-2-one?
The InChIKey is LLAFEUBLWGENRD-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18N4OS/c16-14-10-5-1-2-6-11(10)18-13(19-14)9-21-12-7-3-4-8-17-15(12)20/h1-2,5-6,12H,3-4,7-9H2,(H,17,20)(H2,16,18,19)/t12-/m0/s1.
What are the key properties of (3S)-3-[(4-aminoquinazolin-2-yl)methylsulfanyl]azepan-2-one?
(3S)-3-[(4-aminoquinazolin-2-yl)methylsulfanyl]azepan-2-one has a molecular weight of 302.40 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-aminoquinazolin-2-yl)methylsulfanyl]azepan-2-one is sourced from PubChem (CID 95763740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).